Molecule ID: 11798592

IUPAC Name: (1S,2R,4R,5S,8S,9R,13S,14S,17S,18S,20S)-2-hydroxy-4,8,9,14,17,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacosane-10,21-dione

Description: The molecule is a hexacyclic triterpenoid that is a lactone of friedelin. Isolated from Celastrus hindsii, it exhibits anti-HIV and antineoplastic activities. It has a role as a metabolite, an antineoplastic agent and an anti-HIV agent. It is a cyclic terpene ketone, a terpene lactone, a hexacyclic triterpenoid, a secondary alcohol and a bridged compound. It derives from a friedelin.

SMILES: C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@]4(C)CC[C@]3(COC4=O)[C@H](O)C[C@]12C

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

InChI: InChI=1S/C30H46O4/c1-18-19(31)7-8-20-26(18,3)10-9-21-27(20,4)12-13-28(5)22-15-25(2)11-14-30(22,17-34-24(25)33)23(32)16-29(21,28)6/h18,20-23,32H,7-17H2,1-6H3/t18-,20+,21-,22-,23+,25-,26+,27-,28-,29+,30+/m0/s1

Molecular Properties:
- Polar Surface Area: 63.6 Ų
- LogP: 6.2