Molecule ID: 52951402

IUPAC Name: [(1R,5aS,5bR,7aS,11aR,11bS,13R,13aS,13bS)-13-acetyloxy-1-hydroxy-5b,8,8,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate

Description: The molecule is a scalarane sesterterpenoid that is 12-epi-deoxoscalarin with an additional acetoxy group at position 23. It has been isolated from the sponge, Hyattella species. It has a role as an animal metabolite. It is an acetate ester, an organic heteropentacyclic compound and a scalarane sesterterpenoid. It derives from a 12-epi-deoxoscalarin.

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

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

InChI: InChI=1S/C29H44O6/c1-17(30)34-16-29-12-7-11-26(3,4)20(29)10-13-27(5)21-9-8-19-15-33-25(32)24(19)28(21,6)23(14-22(27)29)35-18(2)31/h8,20-25,32H,7,9-16H2,1-6H3/t20-,21-,22-,23+,24+,25+,27-,28+,29+/m0/s1

Molecular Properties:
- Polar Surface Area: 82.1 Ų
- LogP: 5.1