2-Acetyltormentic acid
(1R,2R,4aS,6aR,6aS,6bR,10R,11R,12aR,14bR)-11-acetyloxy-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Also Known As: 2-Acetyltormentic acid|2-(Acetyloxy)-3,19-dihydroxyurs-12-en-28-oic acid|Urs-12-en-28-oic Acid, 2-(acetyloxy)-3,19-dihydroxy-, (2alpha,3beta)-|(5xi)-2alpha-(Acetyloxy)-3beta,19-dihydroxy-18alpha-urs-12-en-28-oic acid|(1R,2R,4aS,6aR,6aS,6bR,10R,11R,12aR,14bR)-11-acetyloxy-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
| Molecular Formula | C32H50O6 |
|---|---|
| Molecular Weight | 530.3607 g/mol |
| LogP | 5.5 |
| Topological Polar Surface Area | 104.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 530.3607 |
| Monoisotopic Mass | 530.3607 |
| Heavy Atoms | 38 |
| Complexity | 1060.0 |
Chemical Identifiers
| CAS Number | 97094-22-9 |
|---|---|
| SMILES | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(C[C@H]([C@@H](C5(C)C)O)OC(=O)C)C)C)[C@H]2[C@]1(C)O)C)C(=O)O |
| InChIKey | HHDNTTOUNUERTJ-RBSSRLJISA-N |
Product Overview
2-Acetyltormentic acid (CAS 97094-22-9), with molecular formula C32H50O6 and molecular weight 530.3607 g/mol. IUPAC: (1R,2R,4aS,6aR,6aS,6bR,10R,11R,12aR,14bR)-11-acetyloxy-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.