Molecule ID: 52951403

IUPAC Name: [(1R,5aS,5bR,7aS,11aR,11bS,13R,13aS,13bS)-1,13-dihydroxy-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 23-acetoxy-12-epi-deoxoscalarin in which the acetoxy group at position 12 is replaced by a hydroxy group. 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 23-acetoxy-12-epi-deoxoscalarin.

SMILES: CC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@]1(C)[C@@H]2C[C@@H](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][C][O][C@][Branch1][C][C][C@@H1][C][=Branch1][Branch2][=C][C][C@@H1][Ring1][=N][Ring1][#Branch1][C][O][C@H1][Ring1][Branch2][O]

InChI: InChI=1S/C27H42O5/c1-16(28)32-15-27-11-6-10-24(2,3)18(27)9-12-25(4)19-8-7-17-14-31-23(30)22(17)26(19,5)21(29)13-20(25)27/h7,18-23,29-30H,6,8-15H2,1-5H3/t18-,19-,20-,21+,22+,23+,25-,26+,27+/m0/s1

Molecular Properties:
- Polar Surface Area: 76.0 Ų
- LogP: 4.5