12-O-(2-Methylbutyroyl)phorbol-13-dodecanoate
TL;DR: 12-O-(2-Methylbutyroyl)phorbol-13-dodecanoate (CAS 2517-44-4) is a chemical compound with molecular formula C37H58O8 and molecular weight 630.41 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-(2-methylbutanoyloxy)-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] dodecanoate
Also Known As: Cocarcinogen B1, zulen-9a-yl ester, 12-O-(2-Methylbutyroyl)phorbol-13-dodecanoate, J1.173.771D, 12-O-(2-methyl)butyryl-phorbol-13-dodecanoate
| Molecular Formula | C37H58O8 |
|---|---|
| Molecular Weight | 630.41 g/mol |
| LogP | 6.9 |
| Topological Polar Surface Area | 130.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 17 |
| Exact Mass | 630.41315 |
| Heavy Atoms | 45 |
| Complexity | 1190.0 |
Chemical Identifiers
| CAS Number | 2517-44-4 |
|---|---|
| SMILES | CCCCCCCCCCCC(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@]4([C@H]([C@]3([C@@H]([C@H]2OC(=O)C(C)CC)C)O)C=C(C4=O)C)O)CO |
| InChIKey | HNUDFMQYCDPTHE-QPUDZDCCSA-N |
Product Overview
12-O-(2-Methylbutyroyl)phorbol-13-dodecanoate (CAS 2517-44-4), with molecular formula C37H58O8 and molecular weight 630.41 g/mol. IUPAC: [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-(2-methylbutanoyloxy)-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] dodecanoate.
Chemical Property Profile of 12-O-(2-Methylbutyroyl)phorbol-13-dodecanoate
Property Insights of 12-O-(2-Methylbutyroyl)phorbol-13-dodecanoate
The XLogP value of 6.9 indicates that 12-O-(2-Methylbutyroyl)phorbol-13-dodecanoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 130.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 12-O-(2-Methylbutyroyl)phorbol-13-dodecanoate. Following Lipinski's Rule of Five, 12-O-(2-Methylbutyroyl)phorbol-13-dodecanoate has 3 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 12-O-(2-Methylbutyroyl)phorbol-13-dodecanoate?
The CAS number of 12-O-(2-Methylbutyroyl)phorbol-13-dodecanoate is 2517-44-4.
What is the molecular formula of 12-O-(2-Methylbutyroyl)phorbol-13-dodecanoate?
The molecular formula of 12-O-(2-Methylbutyroyl)phorbol-13-dodecanoate is C37H58O8.
What is the molecular weight of 12-O-(2-Methylbutyroyl)phorbol-13-dodecanoate?
The molecular weight of 12-O-(2-Methylbutyroyl)phorbol-13-dodecanoate is 630.41 g/mol.
Where can I buy 12-O-(2-Methylbutyroyl)phorbol-13-dodecanoate?
You can request a quote for 12-O-(2-Methylbutyroyl)phorbol-13-dodecanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 12-O-(2-Methylbutyroyl)phorbol-13-dodecanoate?
Yes, KEHONG BIO provides custom synthesis services for 12-O-(2-Methylbutyroyl)phorbol-13-dodecanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.