牛角瓜素
TL;DR: 牛角瓜素 (CAS 1986-70-5) is a chemical compound with molecular formula C29H40O9 and molecular weight 532.27 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
牛角瓜素
(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,22S,23R)-9,10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde
Also Known As: Pecilocerin A, Pekilocerin A, Cardenolide, Pecilocerin B, CALOTROPIN [MI]
| Molecular Formula | C29H40O9 |
|---|---|
| Molecular Weight | 532.27 g/mol |
| LogP | 0.9 |
| Topological Polar Surface Area | 132.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 2 |
| Exact Mass | 532.2672 |
| Heavy Atoms | 38 |
| Complexity | 1060.0 |
| Melting Point | 223 °C WITH DECOMPOSITION |
| Solubility | SOL IN WATER, ALCOHOL; PRACTICALLY INSOL IN ETHER |
Chemical Identifiers
| CAS Number | 1986-70-5 |
|---|---|
| SMILES | C[C@@H]1C[C@@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C=O)CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)O |
| InChIKey | OWPWFVVPBYFKBG-NYVHBPEFSA-N |
Patent-Derived Application Labels
Derived from 8 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
牛角瓜素 (CAS 1986-70-5), with molecular formula C29H40O9 and molecular weight 532.27 g/mol. IUPAC: (1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,22S,23R)-9,10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde.
Chemical Property Profile of 牛角瓜素
Property Insights of 牛角瓜素
The XLogP value of 0.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 牛角瓜素. The TPSA of 132.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 牛角瓜素. Following Lipinski's Rule of Five, 牛角瓜素 has 3 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 牛角瓜素?
The CAS number of 牛角瓜素 is 1986-70-5.
What is the molecular formula of 牛角瓜素?
The molecular formula of 牛角瓜素 is C29H40O9.
What is the molecular weight of 牛角瓜素?
The molecular weight of 牛角瓜素 is 532.27 g/mol.
Where can I buy 牛角瓜素?
You can request a quote for 牛角瓜素 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 牛角瓜素?
Yes, KEHONG BIO provides custom synthesis services for 牛角瓜素 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.