Ingenol dibenzoate
TL;DR: Ingenol dibenzoate (CAS 65987-46-4) is a chemical compound with molecular formula C34H36O7 and molecular weight 556.25 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(4S,5R,6R,9S,10R,12R,14R)-4-benzoyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate
Also Known As: Ingenol dibenzoate, KST-1A7188, KST-1A7189, [(4S,5R,6R,9S,10R,12R,14R)-4-Benzoyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate, [(1ar,2s,5r,5ar,6s,9r,10ar)-6-(benzoyloxy)-5,5a-dihydroxy-1,1,7,9-tetramethyl-11-oxo-1a,2,5,5a,6,9,10,10a-octahydro-1h-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-4-yl]methyl benzoate
| Molecular Formula | C34H36O7 |
|---|---|
| Molecular Weight | 556.25 g/mol |
| LogP | 4.1 |
| Topological Polar Surface Area | 110.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Exact Mass | 556.2461 |
| Heavy Atoms | 41 |
| Complexity | 1160.0 |
Chemical Identifiers
| CAS Number | 65987-46-4 |
|---|---|
| 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]4OC(=O)C5=CC=CC=C5)C)O)O)COC(=O)C6=CC=CC=C6 |
| InChIKey | GIMKEHNOTHXONN-QZYSDMGUSA-N |
Product Overview
Ingenol dibenzoate (CAS 65987-46-4), with molecular formula C34H36O7 and molecular weight 556.25 g/mol. IUPAC: [(4S,5R,6R,9S,10R,12R,14R)-4-benzoyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate.
Chemical Property Profile of Ingenol dibenzoate
Property Insights of Ingenol dibenzoate
The XLogP value of 4.1 indicates that Ingenol dibenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 110.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Ingenol dibenzoate. Following Lipinski's Rule of Five, Ingenol dibenzoate has 2 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Ingenol dibenzoate?
The CAS number of Ingenol dibenzoate is 65987-46-4.
What is the molecular formula of Ingenol dibenzoate?
The molecular formula of Ingenol dibenzoate is C34H36O7.
What is the molecular weight of Ingenol dibenzoate?
The molecular weight of Ingenol dibenzoate is 556.25 g/mol.
Where can I buy Ingenol dibenzoate?
You can request a quote for Ingenol dibenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ingenol dibenzoate?
Yes, KEHONG BIO provides custom synthesis services for Ingenol dibenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.