Ailantinol A
TL;DR: Ailantinol A (CAS 176181-83-2) is a chemical compound with molecular formula C21H26O8 and molecular weight 406.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[(1S,6S,7S,11S,13R)-7-hydroxy-6,10-dimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]propanoate
Also Known As: Ailantinol A, methyl 2-(hydroxy-dimethyl-trioxo-[?]yl)propanoate, 3H,4H-Furo(3',4':3,4)naphtho(2,3-b)pyran-4-acetic acid, 1,5,6,7a,8,8a,11,12,12a,12b-decahydro-12-hydroxy-alpha,9,12a-trimethyl-1,6,11-trioxo-, methyl ester, (alphaR,3aS,4S,7aR,8aS,12S,12aS,12bR)-, Methyl 2-[(1S,6S,7S,11S,13R)-7-hydroxy-6,10-dimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]propanoate, 3H,4H-Furo[3',4':3,4]naphtho[2,3-b]pyran-4-acetic acid, 1,5,6,7a,8,8a,11,12,12a,12b-decahydro-12-hydroxy-.alpha.,9,12a-trimethyl-1,6,11-trioxo-, methyl ester, (.alpha.R,3aS,4S,7aR,8aS,12S,12aS,12bR)-
| Molecular Formula | C21H26O8 |
|---|---|
| Molecular Weight | 406.16 g/mol |
| LogP | 0.5 |
| Topological Polar Surface Area | 116.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 3 |
| Exact Mass | 406.16278 |
| Heavy Atoms | 29 |
| Complexity | 831.0 |
Chemical Identifiers
| CAS Number | 176181-83-2 |
|---|---|
| SMILES | CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]4(C2C(=O)OC4)C(CC(=O)O3)C(C)C(=O)OC)C)O |
| InChIKey | HUYSJYHAQVRRHA-PJWSUSOKSA-N |
Product Overview
Ailantinol A (CAS 176181-83-2), with molecular formula C21H26O8 and molecular weight 406.16 g/mol. IUPAC: methyl 2-[(1S,6S,7S,11S,13R)-7-hydroxy-6,10-dimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]propanoate.
Chemical Property Profile of Ailantinol A
Property Insights of Ailantinol A
The XLogP value of 0.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ailantinol A. The TPSA of 116.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Ailantinol A. Following Lipinski's Rule of Five, Ailantinol A has 1 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 Ailantinol A?
The CAS number of Ailantinol A is 176181-83-2.
What is the molecular formula of Ailantinol A?
The molecular formula of Ailantinol A is C21H26O8.
What is the molecular weight of Ailantinol A?
The molecular weight of Ailantinol A is 406.16 g/mol.
Where can I buy Ailantinol A?
You can request a quote for Ailantinol A directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ailantinol A?
Yes, KEHONG BIO provides custom synthesis services for Ailantinol A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.