
 SCHEMBL2190873

 71 73  0  0  0  0  0  0  0  0999 V2000
   13.0213    2.3902   -8.1222 C   0  0  0  0  0
   13.4513    3.5170   -7.2008 C   0  0  0  0  0
   12.8325    4.7750   -7.5720 N   0  0  0  0  0
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   10.8421    4.5539   -6.1111 C   0  0  0  0  0
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   12.9652    6.6497    1.9061 O   0  0  0  0  0
   11.3975    8.9879    2.9352 C   0  0  0  0  0
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   11.9185    9.9995   -0.6380 O   0  0  0  0  0
    9.1106    7.7263    0.3858 C   0  0  0  0  0
    8.3751    8.3643    1.3119 C   0  0  0  0  0
    7.0122    7.9679    1.8283 C   0  0  0  0  0
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    3.5709    7.7195    0.9006 S   0  0  0  0  0
    7.2352    7.4934    3.1577 O   0  0  0  0  0
   13.5001    1.4521   -7.8250 H   0  0  0  0  0
   13.3021    2.6061   -9.1582 H   0  0  0  0  0
   11.9367    2.2448   -8.0957 H   0  0  0  0  0
   14.5345    3.6607   -7.2640 H   0  0  0  0  0
   13.2049    3.2674   -6.1658 H   0  0  0  0  0
   13.2645    5.3165   -8.3122 H   0  0  0  0  0
   10.8995    3.4721   -6.2646 H   0  0  0  0  0
    9.7836    4.8223   -6.2121 H   0  0  0  0  0
   11.1039    6.0039   -4.5450 H   0  0  0  0  0
   12.4545    4.8989   -4.6995 H   0  0  0  0  0
   11.0151    3.0165   -3.8235 H   0  0  0  0  0
    9.6707    4.1411   -3.6535 H   0  0  0  0  0
   12.3510    4.2066   -2.1008 H   0  0  0  0  0
    9.5563    5.3551   -1.5762 H   0  0  0  0  0
   12.0266    4.9118    0.2048 H   0  0  0  0  0
   10.4262    5.3205    0.7548 H   0  0  0  0  0
   12.3088    7.1571   -0.8351 H   0  0  0  0  0
   10.3039    8.2527   -1.2499 H   0  0  0  0  0
   10.4612   10.1106    0.7394 H   0  0  0  0  0
   10.5543    8.2980    3.0298 H   0  0  0  0  0
   11.0380   10.0059    3.1184 H   0  0  0  0  0
   12.0911    8.7302    3.7444 H   0  0  0  0  0
   14.0303    9.3934    0.7087 H   0  0  0  0  0
   14.0433    9.2432    2.4565 H   0  0  0  0  0
   13.3144   10.6749    1.7110 H   0  0  0  0  0
   12.5221    9.3686   -1.0645 H   0  0  0  0  0
    8.6742    6.8430   -0.0756 H   0  0  0  0  0
    8.7478    9.2707    1.7826 H   0  0  0  0  0
    6.4086    8.8798    1.9072 H   0  0  0  0  0
    6.7528    5.9459    1.0632 H   0  0  0  0  0
    6.2256    7.2055   -0.0565 H   0  0  0  0  0
    5.0023    5.0842    2.8913 H   0  0  0  0  0
    2.5185    4.3629    4.0971 H   0  0  0  0  0
    0.1019    4.8805    4.2308 H   0  0  0  0  0
   -0.8603    6.7090    2.8713 H   0  0  0  0  0
    0.5883    8.0391    1.3539 H   0  0  0  0  0
    7.8205    6.7199    3.0956 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL2190873

>  <PubChem CID>
10435419

>  <Formula>
C28H37NO4S

>  <Molecular Weight>
483.667000

>  <IUPAC Name>
(Z)-7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]-N-ethylhept-5-enamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCNC(=O)CCCC=CCC1C(C(C(C1=O)(C)C)O)C=CC(CC2=CC3=CC=CC=C3S2)O

>  <Isomeric SMILES>
CCNC(=O)CCC/C=C\C[C@@H]1[C@H]([C@@H](C(C1=O)(C)C)O)/C=C/C(CC2=CC3=CC=CC=C3S2)O

>  <InChI Std. ID>
InChI=1S/C28H37NO4S/c1-4-29-25(31)14-8-6-5-7-12-22-23(27(33)28(2,3)26(22)32)16-15-20(30)18-21-17-19-11-9-10-13-24(19)34-21/h5,7,9-11,13,15-17,20,22-23,27,30,33H,4,6,8,12,14,18H2,1-3H3,(H,29,31)/b7-5-,16-15+/t20?,22-,23-,27+/m1/s1

>  <InChI Key>
BSXYVWRTPMIXJN-YNYDDOMNSA-N

