Crassicauline B
TL;DR: Crassicauline B (CAS 79620-39-6) 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.
[(2R,5R,9S,11S,15S,16R,17R,18R)-2,15-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] benzoate
Also Known As: Crassicauline B, Hetisan-1,7,13-triol, 13-benzoate, (1beta,7alpha,13S)-, RefChem:128384
| Molecular Formula | C27H31NO4 |
|---|---|
| Molecular Weight | 433.23 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 70.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 433.2253 |
| Heavy Atoms | 32 |
| Complexity | 929.0 |
Chemical Identifiers
| CAS Number | 79620-39-6 |
|---|---|
| SMILES | C[C@@]12CC[C@H](C34[C@@H]1[C@@H]5[C@H](C67[C@H]3C[C@H](C([C@@H]6C4N5C2)OC(=O)C8=CC=CC=C8)C(=C)C7)O)O |
| InChIKey | PVXMEZPXMNKCAW-FMGVCIMESA-N |
Product Overview
Crassicauline B (CAS 79620-39-6), with molecular formula C27H31NO4 and molecular weight 433.23 g/mol. IUPAC: [(2R,5R,9S,11S,15S,16R,17R,18R)-2,15-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] benzoate.
Chemical Property Profile of Crassicauline B
Property Insights of Crassicauline B
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Crassicauline B. The TPSA of 70.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Crassicauline B. Following Lipinski's Rule of Five, Crassicauline B 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 Crassicauline B?
The CAS number of Crassicauline B is 79620-39-6.
What is the molecular formula of Crassicauline B?
The molecular formula of Crassicauline B is C27H31NO4.
What is the molecular weight of Crassicauline B?
The molecular weight of Crassicauline B is 433.23 g/mol.
Where can I buy Crassicauline B?
You can request a quote for Crassicauline B directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Crassicauline B?
Yes, KEHONG BIO provides custom synthesis services for Crassicauline B and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.