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 85187  1  0  0  0
 86 88  1  0  0  0
 86 87  2  0  0  0
 88 89  1  0  0  0
 88188  1  0  0  0
 89 95  1  0  0  0
 89 90  1  0  0  0
 89189  1  0  0  0
 90 91  1  0  0  0
 90190  1  0  0  0
 90191  1  0  0  0
 91 92  1  0  0  0
 91192  1  0  0  0
 91193  1  0  0  0
 92 94  1  0  0  0
 92 93  2  0  0  0
 94194  1  0  0  0
 94195  1  0  0  0
 95 97  1  0  0  0
 95 96  2  0  0  0
 97 98  1  0  0  0
 97196  1  0  0  0
 98101  1  0  0  0
 98 99  1  0  0  0
 98197  1  0  0  0
 99100  1  0  0  0
 99198  1  0  0  0
 99199  1  0  0  0
100200  1  0  0  0
101103  1  0  0  0
101102  2  0  0  0
103201  1  0  0  0
103202  1  0  0  0
104203  1  0  0  0
104204  1  0  0  0
M  END

>  <Chemical Name>
125455-59-6

>  <PubChem CID>
57340020

>  <Formula>
C61H100N18O25

>  <Molecular Weight>
1485.572000

>  <IUPAC Name>
(4S)-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid

>  <XlogP>
-11.7

>  <Hydrogen Bond Donors>
22

>  <Hydrogen Bond Acceptors>
26

>  <Canonical SMILES>
CC(C)CC(C(=O)N1CCCC1C(=O)NCC(=O)NC(CC(C)C)C(=O)N2CCCC2C(=O)NC(CO)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)NC(CO)C(=O)N)N

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CO)C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)N

>  <InChI Std. ID>
InChI=1S/C61H100N18O25/c1-27(2)18-32(62)60(103)78-16-8-10-41(78)58(101)66-22-45(86)71-36(19-28(3)4)61(104)79-17-9-11-42(79)59(102)77-38(24-81)55(98)69-30(6)50(93)67-31(7)51(94)75-39(25-82)57(100)76-40(26-83)56(99)72-34(13-15-46(87)88)53(96)73-35(20-47(89)90)54(97)68-29(5)49(92)65-21-44(85)70-33(12-14-43(63)84)52(95)74-37(23-80)48(64)91/h27-42,80-83H,8-26,62H2,1-7H3,(H2,63,84)(H2,64,91)(H,65,92)(H,66,101)(H,67,93)(H,68,97)(H,69,98)(H,70,85)(H,71,86)(H,72,99)(H,73,96)(H,74,95)(H,75,94)(H,76,100)(H,77,102)(H,87,88)(H,89,90)/t29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1

>  <InChI Key>
MGNOHLGJTBBOLL-FBZPBABGSA-N

