Molecule ID: 45267323

IUPAC Name: (1R,2R,4R,6S,8S,9R,10S,13S,16R)-2,6,8,16-tetrahydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one

Description: The molecule is an ent-kaurane diterpenoid isolated from Isodon henryi and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is an ent-kaurane diterpenoid, a tetracyclic diterpenoid, a cyclic ketone, a secondary alcohol and a bridged compound.

SMILES: C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)[C@@H](O)C[C@H](O)[C@@]4(C)[C@@H]2CC[C@@H]1[C@H]3O

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

InChI: InChI=1S/C20H30O5/c1-9-10-5-6-11-19(4)12(18(2,3)13(21)8-14(19)22)7-15(23)20(11,16(9)24)17(10)25/h10-15,17,21-23,25H,1,5-8H2,2-4H3/t10-,11-,12+,13-,14-,15+,17+,19-,20-/m0/s1

Molecular Properties:
- Polar Surface Area: 98.0 Ų
- LogP: 1.1