Molecule ID: 16723323

IUPAC Name: (1S,2S,3aS,7S,9S,9aS,9bR)-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,7-diol

Description: The molecule is a sesquiterpenoid that is 1,2,3a,4,5,7,8,9,9a,9b-decahydronaphtho[2,1-b]furan substituted by methyl groups at positions 1, 9 and 9a and hydroxy groups at positions 2 and 7. Isolated from methylene chloride solubles of the Formosan soft coral Nephthea elongata, it exhibits cytotoxicity against selected cancer cells. It has a role as an antineoplastic agent and a coral metabolite. It is a sesquiterpenoid, a cyclic ether, a diol and an organic heterotricyclic compound.

SMILES: C[C@H]1[C@H]2[C@H](CCC3=C[C@@H](O)C[C@H](C)[C@]32C)O[C@@H]1O

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

InChI: InChI=1S/C15H24O3/c1-8-6-11(16)7-10-4-5-12-13(15(8,10)3)9(2)14(17)18-12/h7-9,11-14,16-17H,4-6H2,1-3H3/t8-,9-,11-,12-,13-,14-,15+/m0/s1

Molecular Properties:
- Polar Surface Area: 49.7 Ų
- LogP: 1.9