Molecule ID: 24866565

IUPAC Name: (2R,3S,4S)-4-[[(2S,3S)-3-amino-2-[[(2R,3R)-2-[[2-[[(2S,3R,4Z,6E,8R)-2,3-dihydroxy-2,6,8-trimethyldeca-4,6-dienoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-N'-[(3R,6S,9S,15R,18R,19R,22S)-6-[(1R)-1-hydroxyethyl]-3-[(R)-(4-hydroxyphenyl)-methoxymethyl]-15-(methoxymethyl)-9-methyl-2,5,8,11,14,17,21-heptaoxo-19-propan-2-yl-20-oxa-1,4,7,10,13,16-hexazabicyclo[20.4.0]hexacosan-18-yl]-2,3-dimethylpentanediamide

Description: The molecule is a cyclodepsipeptide that is isolated from Papua New Guinea collections of the marine sponges Theonella mirabilis and Theonella swinhoei. It exhbits anti-HIV-1 activity and cytotoxicity against some human cancer cell lines. It has a role as an anti-HIV-1 agent, a marine metabolite and an antineoplastic agent. It is a cyclodepsipeptide, an olefinic compound, a secondary alcohol and a tertiary alcohol.

SMILES: CC[C@@H](C)/C=C(C)/C=C\[C@@H](O)[C@](C)(O)C(O)=NCC(O)=N[C@@H](C(O)=N[C@H](C(O)=N[C@H](C(O)=N[C@H]1C(O)=N[C@H](COC)C(O)=NCC(O)=N[C@@H](C)C(O)=N[C@@H]([C@@H](C)O)C(O)=N[C@H]([C@H](OC)c2ccc(O)cc2)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]1C(C)C)[C@@H](C)[C@@H](C)C(=N)O)[C@H](C)N)[C@@H](C)O

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

InChI: InChI=1S/C65H103N13O21/c1-15-31(4)26-32(5)19-24-43(82)65(12,96)64(95)69-28-45(84)72-48(37(10)79)59(90)74-47(35(8)66)58(89)73-46(33(6)34(7)54(67)85)57(88)76-50-52(30(2)3)99-63(94)42-18-16-17-25-78(42)62(93)51(53(98-14)39-20-22-40(81)23-21-39)77-60(91)49(38(11)80)75-55(86)36(9)70-44(83)27-68-56(87)41(29-97-13)71-61(50)92/h19-24,26,30-31,33-38,41-43,46-53,79-82,96H,15-18,25,27-29,66H2,1-14H3,(H2,67,85)(H,68,87)(H,69,95)(H,70,83)(H,71,92)(H,72,84)(H,73,89)(H,74,90)(H,75,86)(H,76,88)(H,77,91)/b24-19-,32-26+/t31-,33+,34-,35+,36+,37-,38-,41-,42+,43-,46+,47+,48-,49+,50-,51-,52-,53-,65+/m1/s1

Molecular Properties:
- Polar Surface Area: 526.0 Ų
- LogP: -1.2