Ajugareptansone B
TL;DR: Ajugareptansone B (CAS 79495-91-3) is a chemical compound with molecular formula C24H30O8 and molecular weight 446.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(1S,2R,4S,4aR,5R,8aR)-4-acetyloxy-1,2-dimethyl-8-oxo-1-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,4,8a-tetrahydronaphthalene-5,2'-oxirane]-4a-yl]methyl acetate
Also Known As: Ajugareptansone B, (1R)-8alpha-Acetyloxy-8aalpha-(acetyloxymethyl)-5beta-[2-(2,5-dihydro-5-oxofuran-3-yl)ethyl]-4abeta,5,6,7,8,8a-hexahydro-5,6alpha-dimethylspiro[naphthalene-1(4H),2 -oxiran]-4-one, [(1R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-5,6-dimethyl-4-oxo-5-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-4a,5,6,7,8,8a-hexahydro-4H-spiro[naphthalene-1,2'-oxiran]-8a-yl]methyl acetate, [(1S,2R,4S,4aR,5R,8aR)-4-acetyloxy-1,2-dimethyl-8-oxo-1-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,4,8a-tetrahydronaphthalene-5,2'-oxirane]-4a-yl]methyl acetate, {(1R,4aR,5S,6R,8S,8aR)-8-(Acetyloxy)-5,6-dimethyl-4-oxo-5-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-4,4a,5,6,7,8-hexahydro-8aH-spiro[naphthalene-1,2'-oxiran]-8a-yl}methyl acetate
| Molecular Formula | C24H30O8 |
|---|---|
| Molecular Weight | 446.19 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 109.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 8 |
| Exact Mass | 446.19406 |
| Heavy Atoms | 32 |
| Complexity | 919.0 |
Chemical Identifiers
| CAS Number | 79495-91-3 |
|---|---|
| SMILES | C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CCC3=CC(=O)OC3)C(=O)C=C[C@]24CO4)COC(=O)C)OC(=O)C |
| InChIKey | ZECRFAVEBTUJCF-YNGUIKLFSA-N |
Product Overview
Ajugareptansone B (CAS 79495-91-3), with molecular formula C24H30O8 and molecular weight 446.19 g/mol. IUPAC: [(1S,2R,4S,4aR,5R,8aR)-4-acetyloxy-1,2-dimethyl-8-oxo-1-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,4,8a-tetrahydronaphthalene-5,2'-oxirane]-4a-yl]methyl acetate.
Chemical Property Profile of Ajugareptansone B
Property Insights of Ajugareptansone B
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ajugareptansone B. The TPSA of 109.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Ajugareptansone B. Following Lipinski's Rule of Five, Ajugareptansone B has 0 hydrogen bond donor(s) and 8 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 Ajugareptansone B?
The CAS number of Ajugareptansone B is 79495-91-3.
What is the molecular formula of Ajugareptansone B?
The molecular formula of Ajugareptansone B is C24H30O8.
What is the molecular weight of Ajugareptansone B?
The molecular weight of Ajugareptansone B is 446.19 g/mol.
Where can I buy Ajugareptansone B?
You can request a quote for Ajugareptansone B directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ajugareptansone B?
Yes, KEHONG BIO provides custom synthesis services for Ajugareptansone B and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.