
 B-9858

187194  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
B-9858

>  <PubChem CID>
44354213

>  <Formula>
C64H95N15O13

>  <Molecular Weight>
1282.556000

>  <IUPAC Name>
(3aS,7aS)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-3-hydroxypropanoyl]amino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

>  <XlogP>
-3.3

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
C1CCC2C(C1)CC(N2C(=O)C(C3CC4=CC=CC=C4C3)NC(=O)C(CO)NC(=O)C(C5CC6=CC=CC=C6C5)NC(=O)CNC(=O)C7CC(CN7C(=O)C8CCCN8C(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)N)O)C(=O)O

>  <Isomeric SMILES>
C1CC[C@H]2[C@@H](C1)CC(N2C(=O)[C@@H](C3CC4=CC=CC=C4C3)NC(=O)[C@H](CO)NC(=O)[C@H](C5CC6=CC=CC=C6C5)NC(=O)CNC(=O)[C@@H]7CC(CN7C(=O)[C@@H]8CCCN8C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)N)O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C64H95N15O13/c65-23-9-7-18-44(67)55(83)72-45(19-8-10-24-66)56(84)73-46(20-11-25-70-64(68)69)60(88)77-26-12-22-49(77)61(89)78-34-43(81)32-50(78)58(86)71-33-52(82)75-53(41-27-36-13-1-2-14-37(36)28-41)59(87)74-47(35-80)57(85)76-54(42-29-38-15-3-4-16-39(38)30-42)62(90)79-48-21-6-5-17-40(48)31-51(79)63(91)92/h1-4,13-16,40-51,53-54,80-81H,5-12,17-35,65-67H2,(H,71,86)(H,72,83)(H,73,84)(H,74,87)(H,75,82)(H,76,85)(H,91,92)(H4,68,69,70)/t40-,43?,44-,45-,46-,47-,48-,49-,50-,51?,53-,54+/m0/s1

>  <InChI Key>
AGNBGVFSXGZENP-PKKGAIQRSA-N

