Methyl 2-(acetyloxy)-14-chloro-15-hydroxyabieta-8,11,13-trien-18-oate
TL;DR: Methyl 2-(acetyloxy)-14-chloro-15-hydroxyabieta-8,11,13-trien-18-oate (CAS 83353-99-5) is a chemical compound with molecular formula C23H31ClO5 and molecular weight 422.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (1R,3R,4aS,10aR)-3-acetyloxy-8-chloro-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
Also Known As: Methyl 2-(acetyloxy)-14-chloro-15-hydroxyabieta-8,11,13-trien-18-oate, Methyl 2alpha-(acetyloxy)-14-chloro-15-hydroxyabieta-8,11,13-trien-18-oate, 1-Phenanthrenecarboxylic acid, 3-(acetyloxy)-8-chloro-1,2,3,4,4a,9,10,10a-octahydro-7-(1-hydroxy-1-methylethyl)-1,4a-dimethyl-, methyl ester, (1R-(1alpha,3alpha,4abeta,10aalpha))-, methyl (1R,3R,4aS,10aR)-3-acetyloxy-8-chloro-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
| Molecular Formula | C23H31ClO5 |
|---|---|
| Molecular Weight | 422.19 g/mol |
| LogP | 4.3 |
| Topological Polar Surface Area | 72.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 422.186 |
| Heavy Atoms | 29 |
| Complexity | 664.0 |
Chemical Identifiers
| CAS Number | 83353-99-5 |
|---|---|
| SMILES | CC(=O)O[C@@H]1C[C@]2([C@@H](CCC3=C2C=CC(=C3Cl)C(C)(C)O)[C@](C1)(C)C(=O)OC)C |
| InChIKey | SQHSQSKVXWWNEL-WHIJVDBASA-N |
Product Overview
Methyl 2-(acetyloxy)-14-chloro-15-hydroxyabieta-8,11,13-trien-18-oate (CAS 83353-99-5), with molecular formula C23H31ClO5 and molecular weight 422.19 g/mol. IUPAC: methyl (1R,3R,4aS,10aR)-3-acetyloxy-8-chloro-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.
Chemical Property Profile of Methyl 2-(acetyloxy)-14-chloro-15-hydroxyabieta-8,11,13-trien-18-oate
Property Insights of Methyl 2-(acetyloxy)-14-chloro-15-hydroxyabieta-8,11,13-trien-18-oate
The XLogP value of 4.3 indicates that Methyl 2-(acetyloxy)-14-chloro-15-hydroxyabieta-8,11,13-trien-18-oate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 72.8 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 2-(acetyloxy)-14-chloro-15-hydroxyabieta-8,11,13-trien-18-oate. Following Lipinski's Rule of Five, Methyl 2-(acetyloxy)-14-chloro-15-hydroxyabieta-8,11,13-trien-18-oate has 1 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 Methyl 2-(acetyloxy)-14-chloro-15-hydroxyabieta-8,11,13-trien-18-oate?
The CAS number of Methyl 2-(acetyloxy)-14-chloro-15-hydroxyabieta-8,11,13-trien-18-oate is 83353-99-5.
What is the molecular formula of Methyl 2-(acetyloxy)-14-chloro-15-hydroxyabieta-8,11,13-trien-18-oate?
The molecular formula of Methyl 2-(acetyloxy)-14-chloro-15-hydroxyabieta-8,11,13-trien-18-oate is C23H31ClO5.
What is the molecular weight of Methyl 2-(acetyloxy)-14-chloro-15-hydroxyabieta-8,11,13-trien-18-oate?
The molecular weight of Methyl 2-(acetyloxy)-14-chloro-15-hydroxyabieta-8,11,13-trien-18-oate is 422.19 g/mol.
Where can I buy Methyl 2-(acetyloxy)-14-chloro-15-hydroxyabieta-8,11,13-trien-18-oate?
You can request a quote for Methyl 2-(acetyloxy)-14-chloro-15-hydroxyabieta-8,11,13-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 Methyl 2-(acetyloxy)-14-chloro-15-hydroxyabieta-8,11,13-trien-18-oate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 2-(acetyloxy)-14-chloro-15-hydroxyabieta-8,11,13-trien-18-oate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.