Molecule ID: 126556

IUPAC Name: (1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one

Description: The molecule is a tetracyclic diterpenoid with formula C20H24O7, originally isolated from the roots and leaves of Tripterygium wilfordii. It has a role as a plant metabolite, a rat metabolite and a xenobiotic metabolite. It is a gamma-lactone, an epoxide, a secondary alcohol, a tetracyclic diterpenoid, a primary alcohol and a diol.

SMILES: C[C@@H](CO)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2O

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

InChI: InChI=1S/C20H24O7/c1-8(6-21)18-13(26-18)14-20(27-14)17(2)4-3-9-10(7-24-15(9)22)11(17)5-12-19(20,25-12)16(18)23/h8,11-14,16,21,23H,3-7H2,1-2H3/t8-,11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1

Molecular Properties:
- Polar Surface Area: 104.0 Ų
- LogP: -1.0