Pengitoxin
TL;DR: Pengitoxin (CAS 27071-80-3) is a chemical compound with molecular formula C51H74O19 and molecular weight 990.48 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[3-[4-acetyloxy-5-(4,5-diacetyloxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-[[16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-4-yl] acetate
Also Known As: Pengitoxin, Pentagit, Cordoval, Carnacid-cor, Pentaacetylgitoxin
| Molecular Formula | C51H74O19 |
|---|---|
| Molecular Weight | 990.48 g/mol |
| LogP | 3.9 |
| Topological Polar Surface Area | 233.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 19 |
| Rotatable Bonds | 17 |
| Exact Mass | 990.4824 |
| Heavy Atoms | 70 |
| Complexity | 2030.0 |
Chemical Identifiers
| CAS Number | 27071-80-3 |
|---|---|
| SMILES | CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC(=O)C)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC(=O)C)OC(=O)C)OC(=O)C |
| InChIKey | JDYLJSDIEBHXPO-UHFFFAOYSA-N |
Product Overview
Pengitoxin (CAS 27071-80-3), with molecular formula C51H74O19 and molecular weight 990.48 g/mol. IUPAC: [3-[4-acetyloxy-5-(4,5-diacetyloxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-[[16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-4-yl] acetate.
Chemical Property Profile of Pengitoxin
Property Insights of Pengitoxin
The XLogP value of 3.9 indicates that Pengitoxin is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 233.0 Ų indicates high polarity, suggesting Pengitoxin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Pengitoxin has 1 hydrogen bond donor(s) and 19 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Pengitoxin?
The CAS number of Pengitoxin is 27071-80-3.
What is the molecular formula of Pengitoxin?
The molecular formula of Pengitoxin is C51H74O19.
What is the molecular weight of Pengitoxin?
The molecular weight of Pengitoxin is 990.48 g/mol.
Where can I buy Pengitoxin?
You can request a quote for Pengitoxin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Pengitoxin?
Yes, KEHONG BIO provides custom synthesis services for Pengitoxin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.