Ligulatin B
TL;DR: Ligulatin B (CAS 31299-06-6) is a chemical compound with molecular formula C17H22O5 and molecular weight 306.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(3aS,6S,6aS,9aS,9bR)-6-methyl-3-methylidene-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-9a-yl]methyl acetate
Also Known As: Ligulatin B, Incanin, [(3aS,6S,6aS,9aS,9bR)-6-methyl-3-methylidene-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-9a-yl]methyl acetate, ((3aS,6S,6aS,9aS,9bR)-6-methyl-3-methylidene-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydroazuleno(4,5-b)furan-9a-yl)methyl acetate, (3aS,6abeta,9bbeta)-3,3a,4,5,6,6a,7,8,9a,9b-Decahydro-9aalpha-acetoxymethyl-6alpha-methyl-3-methyleneazuleno[4,5-b]furan-2,9-dione
| Molecular Formula | C17H22O5 |
|---|---|
| Molecular Weight | 306.15 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 69.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 306.14673 |
| Heavy Atoms | 22 |
| Complexity | 551.0 |
Chemical Identifiers
| CAS Number | 31299-06-6 |
|---|---|
| SMILES | C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1CCC3=O)COC(=O)C)OC(=O)C2=C |
| InChIKey | BDTUWJXMQGOJIJ-AUPGVYSRSA-N |
Product Overview
Ligulatin B (CAS 31299-06-6), with molecular formula C17H22O5 and molecular weight 306.15 g/mol. IUPAC: [(3aS,6S,6aS,9aS,9bR)-6-methyl-3-methylidene-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-9a-yl]methyl acetate.
Chemical Property Profile of Ligulatin B
Property Insights of Ligulatin B
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ligulatin B. The TPSA of 69.7 Ų falls within the moderate polarity range, balancing permeability and solubility for Ligulatin B. Following Lipinski's Rule of Five, Ligulatin B has 0 hydrogen bond donor(s) and 5 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 Ligulatin B?
The CAS number of Ligulatin B is 31299-06-6.
What is the molecular formula of Ligulatin B?
The molecular formula of Ligulatin B is C17H22O5.
What is the molecular weight of Ligulatin B?
The molecular weight of Ligulatin B is 306.15 g/mol.
Where can I buy Ligulatin B?
You can request a quote for Ligulatin B directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ligulatin B?
Yes, KEHONG BIO provides custom synthesis services for Ligulatin B and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.