Molecule ID: 126946

IUPAC Name: [(4aS,4bR,6R,6aR,10aS,10bR,12aS)-8-formyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate

Description: The molecule is a scalarane sesterterpenoid with formula C26H40O3, originally isolated from the marine sponge Hyrtios erecta. It has a role as a marine metabolite. It is a scalarane sesterterpenoid, an enal and an acetate ester.

SMILES: CC(=O)O[C@@H]1C[C@H]2[C@@](C)(CC[C@H]3C(C)(C)CCC[C@]23C)[C@@H]2CC=C(C=O)C[C@]21C

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

InChI: InChI=1S/C26H40O3/c1-17(28)29-22-14-21-24(4)12-7-11-23(2,3)19(24)10-13-25(21,5)20-9-8-18(16-27)15-26(20,22)6/h8,16,19-22H,7,9-15H2,1-6H3/t19-,20-,21+,22+,24-,25-,26+/m0/s1

Molecular Properties:
- Polar Surface Area: 43.4 Ų
- LogP: 6.8