Molecule ID: 16061189

IUPAC Name: (6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one

Description: The molecule is a carotenone that consists of beta,beta-caroten-4-one bearing two hydroxy substituents at positions 3 and 3' (the 3S,3'R diastereomer). It has a role as an algal metabolite, an animal metabolite, a marine metabolite, a bacterial metabolite, a plant metabolite and an antineoplastic agent. It is a cyclic ketone, a secondary alcohol and a carotenone.

SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1

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

InChI: InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37,41-42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37+/m1/s1

Molecular Properties:
- Polar Surface Area: 57.5 Ų
- LogP: 10.6