Calcium 12-sulfonatoabieta-8(14),9(11),12-trien-18-oate
calcium (1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-6-sulfonato-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
Also Known As: Sulfodehydroabietic acid calcium salt|Calcium 12-sulfonatoabieta-8(14),9(11),12-trien-18-oate|1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4-dimethyl-7-(1-methylethyl)-6-sulfo-, calcium salt, (1R-(1-alpha,4a-beta,10a-alpha))-, (1:1)|Calcium 12-sulfonato-5beta,10alpha-abieta-8(14),9(11),12-trien-18-oate|calcium (1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-6-sulfonato-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
| Molecular Formula | C20H26CaO5S |
|---|---|
| Molecular Weight | 418.11267 g/mol |
| LogP | 2.0935 |
| Topological Polar Surface Area | 97.33 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 418.11267 |
| Monoisotopic Mass | 418.11267 |
| Heavy Atoms | 27 |
| Complexity | 863.3682 |
Chemical Identifiers
| CAS Number | 86408-75-5 |
|---|---|
| SMILES | CC(C)C1=C(C=C2C(=C1)CC[C@H]3[C@]2(CCC[C@@]3(C)C(=O)[O-])C)S(=O)(=O)[O-].[Ca+2] |
Product Overview
Calcium 12-sulfonatoabieta-8(14),9(11),12-trien-18-oate (CAS 86408-75-5), with molecular formula C20H26CaO5S and molecular weight 418.11267 g/mol. IUPAC: calcium (1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-6-sulfonato-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.