Aoibaclyin
TL;DR: Aoibaclyin (CAS 415711-07-8) is a chemical compound with molecular formula C36H52O10 and molecular weight 644.36 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1S,2S,4R,6R,8S,9R,10R,13R,14R)-8-hydroxy-2,8,10,13,18,18-hexamethyl-6-(2-methylprop-1-enyl)-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,19-diene-12,17-dione
Also Known As: Aoibaclyin, Khekadaengoside G, J1.702.836G, (1S,2S,4R,6R,8S,9R,10R,13R,14R)-8-hydroxy-2,8,10,13,18,18-hexamethyl-6-(2-methylprop-1-en-1-yl)-16-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,19-diene-12,17-dione, (1S,2S,4R,6R,8S,9R,10R,13R,14R)-8-hydroxy-2,8,10,13,18,18-hexamethyl-6-(2-methylprop-1-enyl)-16-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-5-oxapentacyclo(11.8.0.02,10.04,9.014,19)henicosa-15,19-diene-12,17-dione
| Molecular Formula | C36H52O10 |
|---|---|
| Molecular Weight | 644.36 g/mol |
| LogP | 2.7445 |
| Topological Polar Surface Area | 162.98 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 4 |
| Exact Mass | 644.356 |
| Heavy Atoms | 46 |
| Complexity | 1388.4387 |
Chemical Identifiers
| CAS Number | 415711-07-8 |
|---|---|
| SMILES | CC(=C[C@H]1C[C@]([C@H]2[C@H](O1)C[C@@]3([C@@]2(CC(=O)[C@@]4([C@H]3CC=C5[C@H]4C=C(C(=O)C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)C)(C)O)C |
Product Overview
Aoibaclyin (CAS 415711-07-8), with molecular formula C36H52O10 and molecular weight 644.36 g/mol. IUPAC: (1S,2S,4R,6R,8S,9R,10R,13R,14R)-8-hydroxy-2,8,10,13,18,18-hexamethyl-6-(2-methylprop-1-enyl)-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,19-diene-12,17-dione.
Chemical Property Profile of Aoibaclyin
Property Insights of Aoibaclyin
The XLogP value of 2.7445 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Aoibaclyin. The TPSA of 162.98 Ų indicates high polarity, suggesting Aoibaclyin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Aoibaclyin has 5 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 Aoibaclyin?
The CAS number of Aoibaclyin is 415711-07-8.
What is the molecular formula of Aoibaclyin?
The molecular formula of Aoibaclyin is C36H52O10.
What is the molecular weight of Aoibaclyin?
The molecular weight of Aoibaclyin is 644.36 g/mol.
Where can I buy Aoibaclyin?
You can request a quote for Aoibaclyin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Aoibaclyin?
Yes, KEHONG BIO provides custom synthesis services for Aoibaclyin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.