Molecule ID: 10343437

IUPAC Name: [(1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-1-hydroxy-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate

Description: The molecule is the 12-epimer of scalarin, a metabolite of marine sponges of the genus Spongia. It has a role as an animal metabolite.

SMILES: CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C3C(=O)O[C@@H](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][=C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][C@@][Ring2][Ring1][O][Ring1][O][C]

InChI: InChI=1S/C27H40O5/c1-15(28)31-20-14-19-25(4)12-7-11-24(2,3)17(25)10-13-26(19,5)18-9-8-16-21(27(18,20)6)23(30)32-22(16)29/h8,17-21,23,30H,7,9-14H2,1-6H3/t17-,18-,19+,20+,21+,23+,25-,26-,27+/m0/s1

Molecular Properties:
- Polar Surface Area: 72.8 Ų
- LogP: 6.3