Calcitroic acid
(3R)-3-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,5S)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanoic acid
Also Known As: Calcitroic acid|(3R)-3-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,5S)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanoic acid|1,3-dihydroxy-(1a,3b,5Z,7E)- 24-nor-9,10-secochola-5,7,10(19)-trien-23-oic acid|(3R)-3-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,5S)-3,5-dihydroxy-2-methylene-cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanoic acid|3-{4-[2-(3,5-Dihydroxy-2-methylene-cyclohexylidene)-ethylidene]-7a-methyl-octahydro-inden-1-yl}-butyric acid
| Molecular Formula | C23H34O4 |
|---|---|
| Molecular Weight | 374.2457 g/mol |
| LogP | 4.2382 |
| Topological Polar Surface Area | 77.76 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 374.2457 |
| Monoisotopic Mass | 374.2457 |
| Heavy Atoms | 27 |
| Complexity | 661.2895 |
Chemical Identifiers
| CAS Number | 71204-89-2 |
|---|---|
| SMILES | C[C@H](CC(=O)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@@H](C[C@H](C3=C)O)O)C |
Product Overview
Calcitroic acid (CAS 71204-89-2), with molecular formula C23H34O4 and molecular weight 374.2457 g/mol. IUPAC: (3R)-3-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,5S)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanoic acid.