Molecule ID: 9855343

IUPAC Name: (2R)-N-[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-[[(4S)-4-methylhexanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide

Description: The molecule is a synthetic cyclodepsipeptide derived from a marine metabolite that exhibits antineoplastic properties. It has a role as an antineoplastic agent.

SMILES: C/C=C1\N=C(O)[C@H](Cc2ccccc2)N=C(O)[C@@H](C(C)C)N=C(O)[C@@H]([C@@H](C)CC)N=C(O)[C@H](N=C(O)[C@H](N=C(O)[C@H](CCCN)N=C(O)[C@H]2CCCN2C(=O)[C@H](N=C(O)[C@@H](N=C(O)[C@@H](N=C(O)[C@H](N=C(O)CC[C@@H](C)CC)C(C)C)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)OC(=O)[C@H](C(C)C)N=C1O

SELFIES: [C][/C][=C][\N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@@H1][Branch1][#Branch1][C@@H1][Branch1][C][C][C][C][N][=C][Branch1][C][O][C@H1][Branch2][Branch2][O][N][=C][Branch1][C][O][C@H1][Branch2][#Branch1][N][N][=C][Branch1][C][O][C@H1][Branch1][Branch1][C][C][C][N][N][=C][Branch1][C][O][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch2][Branch1][#Branch1][N][=C][Branch1][C][O][C@@H1][Branch2][Ring2][=Branch2][N][=C][Branch1][C][O][C@@H1][Branch2][Ring1][O][N][=C][Branch1][C][O][C@H1][Branch1][=C][N][=C][Branch1][C][O][C][C][C@@H1][Branch1][C][C][C][C][C][Branch1][C][C][C][C@@H1][Branch1][C][C][O][C][Branch1][C][C][C][C][Branch1][C][C][C][C@@H1][Branch1][C][C][C][C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Ring2][Branch2][=Branch1][O]

InChI: InChI=1S/C75H124N14O16/c1-20-43(15)33-34-53(91)80-54(38(5)6)68(97)87-61(46(18)90)72(101)82-56(40(9)10)69(98)83-57(41(11)12)74(103)89-36-28-32-52(89)66(95)78-50(31-27-35-76)64(93)85-59(44(16)21-2)71(100)88-62-47(19)105-75(104)58(42(13)14)84-63(92)49(23-4)77-65(94)51(37-48-29-25-24-26-30-48)79-67(96)55(39(7)8)81-70(99)60(45(17)22-3)86-73(62)102/h23-26,29-30,38-47,50-52,54-62,90H,20-22,27-28,31-37,76H2,1-19H3,(H,77,94)(H,78,95)(H,79,96)(H,80,91)(H,81,99)(H,82,101)(H,83,98)(H,84,92)(H,85,93)(H,86,102)(H,87,97)(H,88,100)/b49-23-/t43-,44-,45-,46+,47+,50-,51-,52+,54+,55+,56-,57+,58-,59+,60+,61-,62+/m0/s1

Molecular Properties:
- Polar Surface Area: 442.0 Ų
- LogP: 7.4