9-Deacetyl-9-benzoyl-10-debenzoyltaxchinin A
TL;DR: 9-Deacetyl-9-benzoyl-10-debenzoyltaxchinin A (CAS 172486-22-5) is a chemical compound with molecular formula C31H40O10 and molecular weight 572.26 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-6,10-diacetyloxy-2,4,8-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate
Also Known As: 9-Deacetyl-9-benzoyl-10-debenzoyltaxchinin A, 9-Deacetyl-9-benzoyl-10-debenzoyltaxchininA, J1.043.139E, [(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-6,10-diacetyloxy-2,4,8-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate, (2S)-1,8aalpha-Dimethyl-3aalpha-(1-hydroxy-1-methylethyl)-5-methylene-2,3,3a,4,4abeta,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulene-2beta,4beta,6beta,8alpha,9beta,10alpha-hexol 4,8-diacetate 9-benzoate
| Molecular Formula | C31H40O10 |
|---|---|
| Molecular Weight | 572.26 g/mol |
| LogP | 2.2316 |
| Topological Polar Surface Area | 159.82 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 5 |
| Exact Mass | 572.26215 |
| Heavy Atoms | 41 |
| Complexity | 1263.1908 |
Chemical Identifiers
| CAS Number | 172486-22-5 |
|---|---|
| SMILES | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)O)OC(=O)C)C)OC(=O)C4=CC=CC=C4)O |
Product Overview
9-Deacetyl-9-benzoyl-10-debenzoyltaxchinin A (CAS 172486-22-5), with molecular formula C31H40O10 and molecular weight 572.26 g/mol. IUPAC: [(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-6,10-diacetyloxy-2,4,8-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate.
Chemical Property Profile of 9-Deacetyl-9-benzoyl-10-debenzoyltaxchinin A
Property Insights of 9-Deacetyl-9-benzoyl-10-debenzoyltaxchinin A
The XLogP value of 2.2316 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 9-Deacetyl-9-benzoyl-10-debenzoyltaxchinin A. The TPSA of 159.82 Ų indicates high polarity, suggesting 9-Deacetyl-9-benzoyl-10-debenzoyltaxchinin A may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 9-Deacetyl-9-benzoyl-10-debenzoyltaxchinin A has 4 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 9-Deacetyl-9-benzoyl-10-debenzoyltaxchinin A?
The CAS number of 9-Deacetyl-9-benzoyl-10-debenzoyltaxchinin A is 172486-22-5.
What is the molecular formula of 9-Deacetyl-9-benzoyl-10-debenzoyltaxchinin A?
The molecular formula of 9-Deacetyl-9-benzoyl-10-debenzoyltaxchinin A is C31H40O10.
What is the molecular weight of 9-Deacetyl-9-benzoyl-10-debenzoyltaxchinin A?
The molecular weight of 9-Deacetyl-9-benzoyl-10-debenzoyltaxchinin A is 572.26 g/mol.
Where can I buy 9-Deacetyl-9-benzoyl-10-debenzoyltaxchinin A?
You can request a quote for 9-Deacetyl-9-benzoyl-10-debenzoyltaxchinin A directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 9-Deacetyl-9-benzoyl-10-debenzoyltaxchinin A?
Yes, KEHONG BIO provides custom synthesis services for 9-Deacetyl-9-benzoyl-10-debenzoyltaxchinin A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.