Molecule ID: 10032103

IUPAC Name: [(1S,3R)-4-[(3E,5E,7E,9E,11E,13E,15E)-16-[(2R,6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaenylidene]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate

Description: The molecule is a carotenoid that is 6,7'-didehydro-5,5',6,8-tetrahydro-5,8-epoxy-beta,beta-carotene substituted by acetyloxy group at position 3' and hydroxy groups at positions 3 and 5' respectively. Isolated from the fresh water red tide Peridinium bipes, it has been found to inhibit proliferation of human malignant tumor cells, such as GOTO, OST and HeLa cells. It has a role as a metabolite and an antineoplastic agent. It is a carotenoid, an acetate ester, a cyclic ether, a secondary alcohol, a tertiary alcohol and a member of allenes.

SMILES: CC(=O)O[C@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@H]2C=C3C(C)(C)C[C@H](O)C[C@@]3(C)O2)[C@](C)(O)C1

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

InChI: InChI=1S/C42H58O5/c1-29(18-14-19-31(3)22-23-37-40(8,9)27-35(46-33(5)43)28-41(37,10)45)16-12-13-17-30(2)20-15-21-32(4)36-24-38-39(6,7)25-34(44)26-42(38,11)47-36/h12-22,24,34-36,44-45H,25-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23?,34-,35-,36+,41+,42+/m0/s1

Molecular Properties:
- Polar Surface Area: 76.0 Ų
- LogP: 8.9