Molecule ID: 52951401

IUPAC Name: (1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bS)-1-methoxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-13-ol

Description: The molecule is a scalarane sesterterpenoid that is 12-epi-deoxoscalarin in which the acetoxy group at position 12 is replaced by a hydroxy group while the hydroxy group at position 19 is replaced by a methoxy group. It has been isolated from the sponge, Hyattella species. It has a role as an animal metabolite. It is a scalarane sesterterpenoid and an organic heteropentacyclic compound. It derives from a 12-epi-scalarin.

SMILES: CO[C@@H]1OCC2=CC[C@H]3[C@]4(C)CC[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@H]21

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

InChI: InChI=1S/C26H42O3/c1-23(2)11-7-12-24(3)17(23)10-13-25(4)18-9-8-16-15-29-22(28-6)21(16)26(18,5)20(27)14-19(24)25/h8,17-22,27H,7,9-15H2,1-6H3/t17-,18-,19+,20+,21+,22+,24-,25-,26+/m0/s1

Molecular Properties:
- Polar Surface Area: 38.7 Ų
- LogP: 5.8