Molecule ID: 10814237

IUPAC Name: (Z,6R)-6-[(1S,4R,5R,8S,9S,12S,13R)-13-(2-carboxyethyl)-4,8-dimethyl-12-prop-1-en-2-yl-5-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]-2-methylhept-2-enoic acid

Description: The molecule is a tetracyclic triterpenoid that is 3,4-secocycloarta-4(28),24-(Z)-diene substituted by carboxy groups at positions 3 and 26. Isolated from Schisandra henryi and Schisandra propinqua, it exhibits cytotoxic and anti-HIV activities. It has a role as a metabolite, an antineoplastic agent and a HIV-1 reverse transcriptase inhibitor. It is a tetracyclic triterpenoid and a dicarboxylic acid.

SMILES: C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O

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

InChI: InChI=1S/C30H46O4/c1-19(2)22-10-11-24-28(6)14-12-23(20(3)8-7-9-21(4)26(33)34)27(28,5)16-17-30(24)18-29(22,30)15-13-25(31)32/h9,20,22-24H,1,7-8,10-18H2,2-6H3,(H,31,32)(H,33,34)/b21-9-/t20-,22+,23-,24+,27-,28+,29-,30+/m1/s1

Molecular Properties:
- Polar Surface Area: 74.6 Ų
- LogP: 8.5