
 Gal-B5

314317  0  0  0  0  0  0  0  0999 V2000
   59.5920   31.8164   -2.8307 C   0  0  0  0  0
   58.1990   32.3873   -3.0414 C   0  0  0  0  0
   57.2370   31.9425   -1.9397 C   0  0  0  0  0
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   53.4730   32.6582   -1.2940 C   0  0  0  0  0
   52.5119   32.2751   -0.1677 C   0  0  0  0  0
   51.1120   32.8367   -0.4224 C   0  0  0  0  0
   50.1545   32.4911    0.7186 C   0  0  0  0  0
   48.7564   33.0545    0.4582 C   0  0  0  0  0
   47.8090   32.7505    1.6193 C   0  0  0  0  0
   46.4108   33.3144    1.3600 C   0  0  0  0  0
   45.4805   33.0494    2.5439 C   0  0  0  0  0
   44.0749   33.5944    2.2871 C   0  0  0  0  0
   43.1697   33.3567    3.4922 C   0  0  0  0  0
   41.7424   33.7658    3.1993 C   0  0  0  0  0
   41.3252   34.8895    3.4783 O   0  0  0  0  0
   40.9082   32.8808    2.5805 N   0  0  0  0  0
   41.1577   31.4930    2.2471 C   0  0  0  0  0
   40.8954   30.5701    3.4362 C   0  0  0  0  0
   41.3012   29.1325    3.1120 C   0  0  0  0  0
   41.1769   28.2232    4.3404 C   0  0  0  0  0
   41.5275   26.7586    4.0246 C   0  0  0  0  0
   43.0304   26.5981    3.6894 C   0  0  0  0  0
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   40.2109   22.7529    1.6938 O   0  0  0  0  0
   38.4450   22.0545    3.1865 C   0  0  0  0  0
   38.8581   21.7747    4.6380 C   0  0  0  0  0
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   38.8328   20.1062    6.5478 C   0  0  0  0  0
   38.2401   18.7863    7.0412 C   0  0  0  0  0
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   37.0447   22.4693    3.0653 N   0  0  0  0  0
   36.2035   22.2724    2.0124 C   0  0  0  0  0
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   36.7183   19.7575    1.7821 N   0  0  0  0  0
   36.1210   19.0290    2.7923 C   0  0  0  0  0
   36.4948   17.8902    3.0889 O   0  0  0  0  0
   34.9655   19.6881    3.5508 C   0  0  0  0  0
   34.5284   18.8315    4.6374 N   0  0  0  0  0
   33.4784   19.2096    5.4355 C   0  0  0  0  0
   32.9803   20.3315    5.3670 O   0  0  0  0  0
   32.9472   18.1105    6.3824 C   0  0  0  0  0
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   31.6220   18.5198    6.8397 N   0  0  0  0  0
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   32.8102   16.3402    2.4418 C   0  0  0  0  0
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   28.7463   15.4203    6.0119 C   0  0  0  0  0
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   24.8422   17.8258    4.5092 C   0  0  0  0  0
   21.2613   17.0553    4.4116 O   0  0  0  0  0
   27.5802   15.9052    3.8465 N   0  0  0  0  0
   26.8897   15.3521    2.8137 C   0  0  0  0  0
   27.2126   15.6852    1.6729 O   0  0  0  0  0
   25.7644   14.3554    3.0940 C   0  0  0  0  0
   25.3079   13.7497    1.8507 N   0  0  0  0  0
   25.7276   12.6264    1.2100 C   0  0  0  0  0
   25.3897   12.4694    0.0331 O   0  0  0  0  0
   26.5731   11.5432    1.9082 C   0  0  0  0  0
   27.9777   12.0187    2.2513 C   0  0  0  0  0
   25.8684   11.0285    3.0815 N   0  0  0  0  0
   24.8555   10.1166    3.1230 C   0  0  0  0  0
   24.0752   10.1828    4.0753 O   0  0  0  0  0
   24.7371    8.9830    2.0901 C   0  0  0  0  0
   24.3145    9.4207    0.6890 C   0  0  0  0  0
   23.5812    8.3501    0.0807 O   0  0  0  0  0
   25.9970    8.2185    2.1099 N   0  0  0  0  0
   26.1571    7.0352    2.7769 C   0  0  0  0  0
   27.1232    6.9293    3.5377 O   0  0  0  0  0
   25.1236    5.8904    2.6536 C   0  0  0  0  0
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   24.5308    5.1083    4.9384 C   0  0  0  0  0
   23.8994    4.1191    5.2883 O   0  0  0  0  0
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   24.5136    5.9073    1.3181 N   0  0  0  0  0
   25.0821    5.4230    0.1710 C   0  0  0  0  0
   24.9091    6.0684   -0.8687 O   0  0  0  0  0
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   27.4555    4.5505    0.5226 C   0  0  0  0  0
   28.4827    3.4026    0.4157 C   0  0  0  0  0
   28.5788    2.8175   -0.9930 C   0  0  0  0  0
   29.8614    3.8985    0.8633 C   0  0  0  0  0
   25.4561    3.1106    1.0209 N   0  0  0  0  0
   25.3826    1.8291    0.5565 C   0  0  0  0  0
   26.1172    1.0035    1.1067 O   0  0  0  0  0
   24.2715    1.3697   -0.4261 C   0  0  0  0  0
   23.6125    2.3523   -1.4115 C   0  0  0  0  0
   24.3505    2.6362   -2.7163 C   0  0  0  0  0
   22.3388    1.7836   -1.7875 O   0  0  0  0  0
   24.7554    0.1590   -1.1150 N   0  0  0  0  0
   24.6515   -1.1520   -0.7460 C   0  0  0  0  0
   25.4569   -1.9327   -1.2636 O   0  0  0  0  0
   23.5280   -1.6717    0.1758 C   0  0  0  0  0
   23.7245   -1.2683    1.6482 C   0  0  0  0  0
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   21.5479   -1.8027    2.9043 C   0  0  0  0  0
   21.1216   -2.7431    3.7995 N   0  0  0  0  0
   22.1465   -3.6057    4.1075 C   0  0  0  0  0
   22.1676   -4.7056    4.9734 C   0  0  0  0  0
   23.3681   -5.4101    5.0959 C   0  0  0  0  0
   24.4993   -5.0284    4.3789 C   0  0  0  0  0
   24.4592   -3.9283    3.5138 C   0  0  0  0  0
   23.2609   -3.1987    3.3720 C   0  0  0  0  0
   22.2061   -1.3247   -0.4031 N   0  0  0  0  0
   60.2635   32.1530   -3.6268 H   0  0  0  0  0
   59.5731   30.7220   -2.8425 H   0  0  0  0  0
   60.0096   32.1432   -1.8731 H   0  0  0  0  0
   57.8219   32.0640   -4.0186 H   0  0  0  0  0
   58.2588   33.4817   -3.0629 H   0  0  0  0  0
   57.6167   32.2730   -0.9653 H   0  0  0  0  0
   57.1880   30.8471   -1.9132 H   0  0  0  0  0
   55.4514   32.1664   -3.1329 H   0  0  0  0  0
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   55.2534   32.4509   -0.0868 H   0  0  0  0  0
   54.8257   31.0002   -0.9973 H   0  0  0  0  0
   53.0873   32.2836   -2.2500 H   0  0  0  0  0
   53.5260   33.7509   -1.3732 H   0  0  0  0  0
   52.8942   32.6576    0.7865 H   0  0  0  0  0
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   48.3542   32.6262   -0.4679 H   0  0  0  0  0
   48.8189   34.1398    0.3121 H   0  0  0  0  0
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   47.7456   31.6658    1.7690 H   0  0  0  0  0
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   46.4760   34.3943    1.1803 H   0  0  0  0  0
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   45.4251   31.9700    2.7320 H   0  0  0  0  0
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   43.5185   33.9436    4.3504 H   0  0  0  0  0
   43.2051   32.3102    3.8080 H   0  0  0  0  0
   39.9736   33.2482    2.4407 H   0  0  0  0  0
   42.1882   31.3865    1.8966 H   0  0  0  0  0
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   39.8328   30.6084    3.7061 H   0  0  0  0  0
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   40.1526   28.2876    4.7254 H   0  0  0  0  0
   41.8212   28.6153    5.1302 H   0  0  0  0  0
   41.0108   26.4876    3.1023 H   0  0  0  0  0
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   45.2030   26.3090    6.2479 H   0  0  0  0  0
   42.4123   27.3234    6.9151 H   0  0  0  0  0
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M  END

>  <Chemical Name>
Gal-B5

>  <PubChem CID>
25180495

>  <Formula>
C101H169N23O21

>  <Molecular Weight>
2041.603000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]butanediamide

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
25

>  <Hydrogen Bond Acceptors>
25

>  <Canonical SMILES>
CCCCCCCCCCCCCCCC(=O)NCCCCC(C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)CNC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(CC3=CNC4=CC=CC=C43)N

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)N

>  <InChI Std. ID>
InChI=1S/C101H169N23O21/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-41-84(129)108-49-32-28-39-74(92(136)114-72(88(107)132)36-25-29-46-102)116-93(137)73(37-26-30-47-103)115-94(138)75(38-27-31-48-104)117-100(144)82-40-33-50-124(82)86(131)59-111-91(135)76(51-61(2)3)118-95(139)77(52-62(4)5)119-97(141)79(54-66-42-44-68(127)45-43-66)113-85(130)58-110-89(133)64(8)112-99(143)81(60-125)122-98(142)80(56-83(106)128)120-96(140)78(53-63(6)7)121-101(145)87(65(9)126)123-90(134)70(105)55-67-57-109-71-35-24-23-34-69(67)71/h23-24,34-35,42-45,57,61-65,70,72-82,87,109,125-127H,10-22,25-33,36-41,46-56,58-60,102-105H2,1-9H3,(H2,106,128)(H2,107,132)(H,108,129)(H,110,133)(H,111,135)(H,112,143)(H,113,130)(H,114,136)(H,115,138)(H,116,137)(H,117,144)(H,118,139)(H,119,141)(H,120,140)(H,121,145)(H,122,142)(H,123,134)/t64-,65+,70-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,87-/m0/s1

>  <InChI Key>
CYRNKOJFIDMNMV-WCXAHCKYSA-N

