Molecule ID: 56649424

IUPAC Name: [(1R,2R,4S,6S,7S,8S,10R,11S,12R,16S,17S,18R)-6,7-dihydroxy-4,8,18-trimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadecan-17-yl] benzoate

Description: The molecule is a diterpenoid, a benzoate ester, an epoxide, an organic heterohexacyclic compound, a tertiary alpha-hydroxy ketone and a beta-hydroxy ketone. It has a role as a metabolite.

SMILES: C=C(C)[C@@]12OC3(c4ccccc4)O[C@@H]1[C@@H]1[C@H]4O[C@@]4(C)[C@@H](O)[C@]4(O)C(=O)[C@@H](C)C[C@H]4[C@@]1(O3)[C@H](C)[C@@H]2OC(=O)c1ccccc1

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

InChI: InChI=1S/C34H36O9/c1-17(2)32-25(39-28(36)20-12-8-6-9-13-20)19(4)33-22-16-18(3)24(35)31(22,38)29(37)30(5)26(40-30)23(33)27(32)41-34(42-32,43-33)21-14-10-7-11-15-21/h6-15,18-19,22-23,25-27,29,37-38H,1,16H2,2-5H3/t18-,19+,22+,23-,25-,26+,27+,29+,30+,31+,32-,33-,34?/m0/s1

Molecular Properties:
- Polar Surface Area: 124.0 Ų
- LogP: 3.4