Molecule ID: 10069709

IUPAC Name: (5aS,5bR,7aR,8S,11aR,11bR,13R,13aS)-13-hydroxy-8-(hydroxymethyl)-5b,8,11a,13a-tetramethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[1,2-g][2]benzofuran-1-one

Description: The molecule is a scalarane sesterterpenoid isolated from the marine sponge Hyrtios erectus and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, an organic heteropentacyclic compound, a scalarane sesterterpenoid, a secondary alcohol, a terpene lactone and a primary alcohol.

SMILES: C[C@]1(CO)CCC[C@]2(C)[C@H]3C[C@@H](O)[C@]4(C)C5=C(CC[C@H]4[C@]3(C)CC[C@@H]12)COC5=O

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

InChI: InChI=1S/C25H38O4/c1-22(14-26)9-5-10-23(2)16(22)8-11-24(3)17-7-6-15-13-29-21(28)20(15)25(17,4)19(27)12-18(23)24/h16-19,26-27H,5-14H2,1-4H3/t16-,17-,18+,19+,22+,23-,24-,25+/m0/s1

Molecular Properties:
- Polar Surface Area: 66.8 Ų
- LogP: 4.6