Molecule ID: 70678760

IUPAC Name: [(1R,5aS,5bR,7aR,8R,11aR,11bS,13aS,13bS)-1-hydroxy-5b,8,11a,13a-tetramethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-8-yl]methyl 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 a scalarane sesterterpenoid, an acetate ester, a secondary alcohol, a gamma-lactone and an organic heteropentacyclic compound.

SMILES: CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC=C5C(=O)O[C@@H](O)[C@H]54)[C@]3(C)CC[C@@H]12

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

InChI: InChI=1S/C27H40O5/c1-16(28)31-15-24(2)11-6-12-25(3)18(24)9-13-26(4)19-8-7-17-21(23(30)32-22(17)29)27(19,5)14-10-20(25)26/h7,18-21,23,30H,6,8-15H2,1-5H3/t18-,19-,20+,21-,23+,24-,25-,26-,27-/m0/s1

Molecular Properties:
- Polar Surface Area: 72.8 Ų
- LogP: 6.2