Molecule ID: 10765720

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

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 an acetate ester, a secondary alcohol, a gamma-lactone, an organic heteropentacyclic compound and a scalarane sesterterpenoid.

SMILES: CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2C[C@H](O)C3=CC(=O)O[C@@H]3[C@@]12C

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

InChI: InChI=1S/C27H40O5/c1-15(28)31-21-14-19-25(4)10-7-9-24(2,3)18(25)8-11-26(19,5)20-13-17(29)16-12-22(30)32-23(16)27(20,21)6/h12,17-21,23,29H,7-11,13-14H2,1-6H3/t17-,18-,19+,20-,21+,23-,25-,26+,27+/m0/s1

Molecular Properties:
- Polar Surface Area: 72.8 Ų
- LogP: 5.3