Ingenol-20-isobutyrate
TL;DR: Ingenol-20-isobutyrate (CAS 74690-91-8) is a chemical compound with molecular formula C24H34O6 and molecular weight 418.24 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(4R,5S,6S,9R,10R,12R,14S)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl 2-methylpropanoate
Also Known As: Ingenol-20-isobutyrate, 20-O-Isobutyrylingenol, Propanoic acid, 2-methyl-, (1a,2,5,5a,6,9,10,10a-octahydro-5,5a,6-trihydroxy-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta(a)cyclopropa(e)cyclodecen-4-yl)methyl ester, (1aR-(1aalpha,2alpha,5beta,5abeta,6beta,8aalpha,9alpha,10aalpha))-, [(4R,5S,6S,9R,10R,12R,14S)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl 2-methylpropanoate, Propanoic acid, 2-methyl-, (1a,2,5,5a,6,9,10,10a-octahydro-5,5a,6-trihydroxy-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta(a)cyclopropa(e)cyclodecen-4-yl)methyl ester, (1aR-(1aalpha,2beta,5beta,5abeta,6beta,8aalpha,9alpha,10aalpha))-
| Molecular Formula | C24H34O6 |
|---|---|
| Molecular Weight | 418.24 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 104.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 418.23553 |
| Heavy Atoms | 30 |
| Complexity | 854.0 |
Chemical Identifiers
| CAS Number | 74690-91-8 |
|---|---|
| SMILES | C[C@H]1C[C@@H]2[C@@H](C2(C)C)[C@H]3C=C([C@@H]([C@@]4(C1(C3=O)C=C([C@H]4O)C)O)O)COC(=O)C(C)C |
| InChIKey | XLAPKZMXOAISFW-MGMYKFMNSA-N |
Product Overview
Ingenol-20-isobutyrate (CAS 74690-91-8), with molecular formula C24H34O6 and molecular weight 418.24 g/mol. IUPAC: [(4R,5S,6S,9R,10R,12R,14S)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl 2-methylpropanoate.
Chemical Property Profile of Ingenol-20-isobutyrate
Property Insights of Ingenol-20-isobutyrate
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ingenol-20-isobutyrate. The TPSA of 104.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Ingenol-20-isobutyrate. Following Lipinski's Rule of Five, Ingenol-20-isobutyrate has 3 hydrogen bond donor(s) and 6 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 Ingenol-20-isobutyrate?
The CAS number of Ingenol-20-isobutyrate is 74690-91-8.
What is the molecular formula of Ingenol-20-isobutyrate?
The molecular formula of Ingenol-20-isobutyrate is C24H34O6.
What is the molecular weight of Ingenol-20-isobutyrate?
The molecular weight of Ingenol-20-isobutyrate is 418.24 g/mol.
Where can I buy Ingenol-20-isobutyrate?
You can request a quote for Ingenol-20-isobutyrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ingenol-20-isobutyrate?
Yes, KEHONG BIO provides custom synthesis services for Ingenol-20-isobutyrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.