Molecule ID: 10476244

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

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

SMILES: CC1(C)CCC[C@]2(C)[C@H]3C[C@@H](O)[C@]4(C)[C@H]5OC(=O)C=C5[C@@H](O)C[C@H]4[C@]3(C)CC[C@@H]12

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

InChI: InChI=1S/C25H38O4/c1-22(2)8-6-9-23(3)16(22)7-10-24(4)17(23)13-19(27)25(5)18(24)12-15(26)14-11-20(28)29-21(14)25/h11,15-19,21,26-27H,6-10,12-13H2,1-5H3/t15-,16-,17+,18-,19+,21-,23-,24+,25+/m0/s1

Molecular Properties:
- Polar Surface Area: 66.8 Ų
- LogP: 4.8