11,15-Dihydroxyhetisan-2-yl benzoate
TL;DR: 11,15-Dihydroxyhetisan-2-yl benzoate (CAS 3368-91-0) is a chemical compound with molecular formula C27H31NO4 and molecular weight 433.23 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(3S,5R,11R,13R,16R,17R,18S,19S)-13,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] benzoate
Also Known As: Isohypognavine, Isohypognavinol 2-benzoate, 11,15-Dihydroxyhetisan-2-yl benzoate, Hetisan-2,11,15-triol, 2-benzoate, (2-alpha,11-beta,15-beta)-, (14xi,20xi,21xi)-11beta,15alpha-Dihydroxy-6beta-hetisan-2alpha-yl benzoate
| Molecular Formula | C27H31NO4 |
|---|---|
| Molecular Weight | 433.23 g/mol |
| LogP | 2.6287 |
| Topological Polar Surface Area | 70.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 433.2253 |
| Heavy Atoms | 32 |
| Complexity | 1072.6744 |
Chemical Identifiers
| CAS Number | 3368-91-0 |
|---|---|
| SMILES | C[C@@]12C[C@@H](CC34[C@@H]1[C@H]5CC67[C@H]3[C@H]([C@H](CC6C4N5C2)C(=C)[C@H]7O)O)OC(=O)C8=CC=CC=C8 |
Product Overview
11,15-Dihydroxyhetisan-2-yl benzoate (CAS 3368-91-0), with molecular formula C27H31NO4 and molecular weight 433.23 g/mol. IUPAC: [(3S,5R,11R,13R,16R,17R,18S,19S)-13,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] benzoate.
Chemical Property Profile of 11,15-Dihydroxyhetisan-2-yl benzoate
Property Insights of 11,15-Dihydroxyhetisan-2-yl benzoate
The XLogP value of 2.6287 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 11,15-Dihydroxyhetisan-2-yl benzoate. The TPSA of 70.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 11,15-Dihydroxyhetisan-2-yl benzoate. Following Lipinski's Rule of Five, 11,15-Dihydroxyhetisan-2-yl benzoate has 2 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 11,15-Dihydroxyhetisan-2-yl benzoate?
The CAS number of 11,15-Dihydroxyhetisan-2-yl benzoate is 3368-91-0.
What is the molecular formula of 11,15-Dihydroxyhetisan-2-yl benzoate?
The molecular formula of 11,15-Dihydroxyhetisan-2-yl benzoate is C27H31NO4.
What is the molecular weight of 11,15-Dihydroxyhetisan-2-yl benzoate?
The molecular weight of 11,15-Dihydroxyhetisan-2-yl benzoate is 433.23 g/mol.
Where can I buy 11,15-Dihydroxyhetisan-2-yl benzoate?
You can request a quote for 11,15-Dihydroxyhetisan-2-yl benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 11,15-Dihydroxyhetisan-2-yl benzoate?
Yes, KEHONG BIO provides custom synthesis services for 11,15-Dihydroxyhetisan-2-yl benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.