Molecule ID: 5321010

IUPAC Name: (1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one

Description: The molecule is an organic heteropentacyclic compound and ent-kaurane diterpenoid with formula C20H28O6 isolated from the leaves of the medicinal herb Rabdosia rubescens. It has a role as an antineoplastic agent, an angiogenesis inhibitor, an apoptosis inducer, an anti-asthmatic agent, a plant metabolite and an antibacterial agent. It is an organic heteropentacyclic compound, an enone, a cyclic hemiketal, a secondary alcohol and an ent-kaurane diterpenoid.

SMILES: C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O

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

InChI: InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,15+,16-,18+,19-,20+/m0/s1

Molecular Properties:
- Polar Surface Area: 107.0 Ų
- LogP: 0.1