3-O-Tetradecanoylingenol
TL;DR: 3-O-Tetradecanoylingenol (CAS 83036-83-3) is a chemical compound with molecular formula C34H56O6 and molecular weight 560.41 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(1S,4S,5S,6R,9S,10R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadec-2-enyl] tetradecanoate
Also Known As: 3-O-Tetradecanoylingenol, 3-TDI, Tetradecanoic acid, 1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta(a)cyclopropa(e)cyclodecen-6-yl ester, (1aR-(1aalpha,2beta,5beta,5abeta,6beta,8aalpha,9alpha,10aalpha))-, Tetradecanoic acid, 1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta(a)cyclopropa(e)cyclodecen-6-yl ester, (1aR,2S,5R,5aS,6S,8aS,9R)-5,5a-Dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1a,2,3,4,5,5a,6,9,10,10a-decahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-6-yl tetradecanoate
| Molecular Formula | C34H56O6 |
|---|---|
| Molecular Weight | 560.41 g/mol |
| LogP | 7.7 |
| Topological Polar Surface Area | 104.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 15 |
| Exact Mass | 560.4077 |
| Heavy Atoms | 40 |
| Complexity | 941.0 |
Chemical Identifiers
| CAS Number | 83036-83-3 |
|---|---|
| SMILES | CCCCCCCCCCCCCC(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(C[C@H](C2=O)[C@H]4C(C4(C)C)C[C@H]3C)CO)O)O)C |
| InChIKey | BGJQCVCRJRMOGD-XZIFVCQGSA-N |
Product Overview
3-O-Tetradecanoylingenol (CAS 83036-83-3), with molecular formula C34H56O6 and molecular weight 560.41 g/mol. IUPAC: [(1S,4S,5S,6R,9S,10R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadec-2-enyl] tetradecanoate.
Chemical Property Profile of 3-O-Tetradecanoylingenol
Property Insights of 3-O-Tetradecanoylingenol
The XLogP value of 7.7 indicates that 3-O-Tetradecanoylingenol is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 104.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-O-Tetradecanoylingenol. Following Lipinski's Rule of Five, 3-O-Tetradecanoylingenol has 3 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-O-Tetradecanoylingenol?
The CAS number of 3-O-Tetradecanoylingenol is 83036-83-3.
What is the molecular formula of 3-O-Tetradecanoylingenol?
The molecular formula of 3-O-Tetradecanoylingenol is C34H56O6.
What is the molecular weight of 3-O-Tetradecanoylingenol?
The molecular weight of 3-O-Tetradecanoylingenol is 560.41 g/mol.
Where can I buy 3-O-Tetradecanoylingenol?
You can request a quote for 3-O-Tetradecanoylingenol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-O-Tetradecanoylingenol?
Yes, KEHONG BIO provides custom synthesis services for 3-O-Tetradecanoylingenol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.