Molecule ID: 24896703

IUPAC Name: 3-(hydroxymethyl)-2-[(2Z,6E)-3-(hydroxymethyl)-9-[(1S,2S)-2-hydroxy-2,6,6-trimethylcyclohexyl]-7-methylnona-2,6-dienyl]-2H-furan-5-one

Description: The molecule is a sesterterpenoid isolated from the marine sponge Aplysinopsis digitata that exhibits cytotoxicity against P388 mouse leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is a sesterterpenoid, a primary alcohol, a tertiary alcohol and a butenolide.

SMILES: C/C(=C\CC/C(=C/CC1OC(=O)C=C1CO)CO)CC[C@H]1C(C)(C)CCC[C@]1(C)O

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

InChI: InChI=1S/C25H40O5/c1-18(9-12-22-24(2,3)13-6-14-25(22,4)29)7-5-8-19(16-26)10-11-21-20(17-27)15-23(28)30-21/h7,10,15,21-22,26-27,29H,5-6,8-9,11-14,16-17H2,1-4H3/b18-7+,19-10-/t21?,22-,25-/m0/s1

Molecular Properties:
- Polar Surface Area: 87.0 Ų
- LogP: 3.8