Molecule ID: 132574557

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

Description: The molecule is a tetracyclic triterpenoid that is dammarenediol-II where the hydrogen of the hydroxy group at position 20 is replaced by a beta-D-glucoside. It is a beta-D-glucoside, a 3beta-hydroxy steroid, a tetracyclic triterpenoid, a monosaccharide derivative and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a dammarenediol-II. It derives from a hydride of a dammarane.

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

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

InChI: InChI=1S/C36H62O7/c1-21(2)10-9-16-36(8,43-31-30(41)29(40)28(39)24(20-37)42-31)23-13-18-34(6)22(23)11-12-26-33(5)17-15-27(38)32(3,4)25(33)14-19-35(26,34)7/h10,22-31,37-41H,9,11-20H2,1-8H3/t22-,23+,24-,25+,26-,27+,28-,29+,30-,31+,33+,34-,35-,36+/m1/s1

Molecular Properties:
- Polar Surface Area: 120.0 Ų
- LogP: 6.9