Molecule ID: 70698223

IUPAC Name: [(3R,5R,8R,9R,10R,13R,14R,17S)-17-[(E,2S)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Description: The molecule is a tetracyclic triterpenoid (dammarane type) isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite and an antineoplastic agent. It is a tetracyclic triterpenoid, an acetate ester, a tertiary alcohol and a hydroperoxide.

SMILES: CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@H]([C@@](C)(O)C/C=C/C(C)(C)OO)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C

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

InChI: InChI=1S/C32H54O5/c1-21(33)36-26-15-18-29(6)24(28(26,4)5)14-20-31(8)25(29)12-11-22-23(13-19-30(22,31)7)32(9,34)17-10-16-27(2,3)37-35/h10,16,22-26,34-35H,11-15,17-20H2,1-9H3/b16-10+/t22-,23+,24+,25-,26-,29+,30-,31-,32+/m1/s1

Molecular Properties:
- Polar Surface Area: 76.0 Ų
- LogP: 7.5