12-O-Deacetyl-12-O-benzoylpteroidine
TL;DR: 12-O-Deacetyl-12-O-benzoylpteroidine (CAS 90043-00-8) is a chemical compound with molecular formula C33H39ClO12 and molecular weight 662.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2S,3S,4R,5R,7S,8R,9S,11S,13S,14R,17R)-2,7,9-triacetyloxy-13-chloro-11-hydroxy-4,8,17-trimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-5-yl] benzoate
Also Known As: 12-O-Deacetyl-12-O-benzoylpteroidine, Pteroidine, 12-O-deacetyl-12-O-benzoyl-, (1R,3aR,4S,6S,8S,8aR,9S,11R,12R,12aS,13S)-8,9,13-Tris(acetyloxy)-4-chloro-6-hydroxy-1,8a,12-trimethyl-5-methylidene-2-oxotetradecahydro-3aH-6,13a-epoxybenzo[4,5]cyclodeca[1,2-b]furan-11-yl benzoate, 5H-6,13a-Epoxybenzo(4,5)cyclodeca(1,2-b)furan-2(1H)-one, 8,9,13-tris(acetyloxy)-11-(benzoyloxy)-4-chlorododecahydro-6-hydroxy-1,8a,12-trimethyl-5-methylene-, (1R-(1R*,3aR*,4S*,6S*,8S*,8aR*,9S*,11R*,12R*,12aS*,13S*,13aR*))-, 8,9,13-Tris(acetyloxy)-4-chloro-6-hydroxy-1,8a,12-trimethyl-5-methylidene-2-oxotetradecahydro-3aH-6,13a-epoxybenzo[4,5]cyclodeca[1,2-b]furan-11-yl benzoate
| Molecular Formula | C33H39ClO12 |
|---|---|
| Molecular Weight | 662.21 g/mol |
| LogP | 3.4 |
| Topological Polar Surface Area | 161.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 9 |
| Exact Mass | 662.213 |
| Heavy Atoms | 46 |
| Complexity | 1290.0 |
Chemical Identifiers
| CAS Number | 90043-00-8 |
|---|---|
| SMILES | C[C@H]1[C@@H](C[C@@H]([C@]2([C@H]1[C@@H](C34[C@H](C(=O)O[C@H]3[C@H](C(=C)[C@@](O4)(C[C@@H]2OC(=O)C)O)Cl)C)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5 |
| InChIKey | BNGBLGMXQIGBTE-ITHAIMDASA-N |
Product Overview
12-O-Deacetyl-12-O-benzoylpteroidine (CAS 90043-00-8), with molecular formula C33H39ClO12 and molecular weight 662.21 g/mol. IUPAC: [(2S,3S,4R,5R,7S,8R,9S,11S,13S,14R,17R)-2,7,9-triacetyloxy-13-chloro-11-hydroxy-4,8,17-trimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-5-yl] benzoate.
Chemical Property Profile of 12-O-Deacetyl-12-O-benzoylpteroidine
Property Insights of 12-O-Deacetyl-12-O-benzoylpteroidine
The XLogP value of 3.4 indicates that 12-O-Deacetyl-12-O-benzoylpteroidine is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 161.0 Ų indicates high polarity, suggesting 12-O-Deacetyl-12-O-benzoylpteroidine may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 12-O-Deacetyl-12-O-benzoylpteroidine has 1 hydrogen bond donor(s) and 12 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 12-O-Deacetyl-12-O-benzoylpteroidine?
The CAS number of 12-O-Deacetyl-12-O-benzoylpteroidine is 90043-00-8.
What is the molecular formula of 12-O-Deacetyl-12-O-benzoylpteroidine?
The molecular formula of 12-O-Deacetyl-12-O-benzoylpteroidine is C33H39ClO12.
What is the molecular weight of 12-O-Deacetyl-12-O-benzoylpteroidine?
The molecular weight of 12-O-Deacetyl-12-O-benzoylpteroidine is 662.21 g/mol.
Where can I buy 12-O-Deacetyl-12-O-benzoylpteroidine?
You can request a quote for 12-O-Deacetyl-12-O-benzoylpteroidine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 12-O-Deacetyl-12-O-benzoylpteroidine?
Yes, KEHONG BIO provides custom synthesis services for 12-O-Deacetyl-12-O-benzoylpteroidine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.