Calcium 12-sulfonatoabieta-8(14),9(11),12-trien-18-oate
TL;DR: Calcium 12-sulfonatoabieta-8(14),9(11),12-trien-18-oate (CAS 86408-75-5) is a chemical compound with molecular formula C20H26CaO5S and molecular weight 418.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
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 | 418.11 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 |
| 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 418.11 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.
Chemical Property Profile of Calcium 12-sulfonatoabieta-8(14),9(11),12-trien-18-oate
Property Insights of Calcium 12-sulfonatoabieta-8(14),9(11),12-trien-18-oate
The XLogP value of 2.0935 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Calcium 12-sulfonatoabieta-8(14),9(11),12-trien-18-oate. The TPSA of 97.33 Ų falls within the moderate polarity range, balancing permeability and solubility for Calcium 12-sulfonatoabieta-8(14),9(11),12-trien-18-oate. Following Lipinski's Rule of Five, Calcium 12-sulfonatoabieta-8(14),9(11),12-trien-18-oate has 0 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Calcium 12-sulfonatoabieta-8(14),9(11),12-trien-18-oate?
The CAS number of Calcium 12-sulfonatoabieta-8(14),9(11),12-trien-18-oate is 86408-75-5.
What is the molecular formula of Calcium 12-sulfonatoabieta-8(14),9(11),12-trien-18-oate?
The molecular formula of Calcium 12-sulfonatoabieta-8(14),9(11),12-trien-18-oate is C20H26CaO5S.
What is the molecular weight of Calcium 12-sulfonatoabieta-8(14),9(11),12-trien-18-oate?
The molecular weight of Calcium 12-sulfonatoabieta-8(14),9(11),12-trien-18-oate is 418.11 g/mol.
Where can I buy Calcium 12-sulfonatoabieta-8(14),9(11),12-trien-18-oate?
You can request a quote for Calcium 12-sulfonatoabieta-8(14),9(11),12-trien-18-oate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Calcium 12-sulfonatoabieta-8(14),9(11),12-trien-18-oate?
Yes, KEHONG BIO provides custom synthesis services for Calcium 12-sulfonatoabieta-8(14),9(11),12-trien-18-oate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.