海狸豆苷3',4'-二硝酸酯
TL;DR: 海狸豆苷3',4'-二硝酸酯 (CAS 5466-66-0) is a chemical compound with molecular formula C29H42N2O13 and molecular weight 626.27 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
海狸豆苷3',4'-二硝酸酯
[6-[[5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-3-nitrooxyoxan-4-yl] nitrate
Also Known As: Helveticosol 3',4'-dinitrate, 1-(cyclohexylmethyl)piperidine hydrochloride(1:1), 3-[(2,6-dideoxy-3,4-di-o-nitrohexopyranosyl)oxy]-5,14,19-trihydroxycard-20(22)-enolide, [6-[[5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-3-nitrooxyoxan-4-yl] nitrate, (3beta,5beta)-3-((2,6-Dideoxy-3,4-di-O-nitro-beta-D-ribo-hexopyranosyl)oxy)-5,14,19-trihydroxycard-20(22)-enolide
| Molecular Formula | C29H42N2O13 |
|---|---|
| Molecular Weight | 626.27 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 216.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 6 |
| Exact Mass | 626.2687 |
| Heavy Atoms | 44 |
| Complexity | 1200.0 |
Chemical Identifiers
| CAS Number | 5466-66-0 |
|---|---|
| SMILES | CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)CO)O[N+](=O)[O-])O[N+](=O)[O-] |
| InChIKey | RSPBHHJEWPUVAS-UHFFFAOYSA-N |
Product Overview
海狸豆苷3',4'-二硝酸酯 (CAS 5466-66-0), with molecular formula C29H42N2O13 and molecular weight 626.27 g/mol. IUPAC: [6-[[5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-3-nitrooxyoxan-4-yl] nitrate.
Chemical Property Profile of 海狸豆苷3',4'-二硝酸酯
Property Insights of 海狸豆苷3',4'-二硝酸酯
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 海狸豆苷3',4'-二硝酸酯. The TPSA of 216.0 Ų indicates high polarity, suggesting 海狸豆苷3',4'-二硝酸酯 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 海狸豆苷3',4'-二硝酸酯 has 3 hydrogen bond donor(s) and 13 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 海狸豆苷3',4'-二硝酸酯?
The CAS number of 海狸豆苷3',4'-二硝酸酯 is 5466-66-0.
What is the molecular formula of 海狸豆苷3',4'-二硝酸酯?
The molecular formula of 海狸豆苷3',4'-二硝酸酯 is C29H42N2O13.
What is the molecular weight of 海狸豆苷3',4'-二硝酸酯?
The molecular weight of 海狸豆苷3',4'-二硝酸酯 is 626.27 g/mol.
Where can I buy 海狸豆苷3',4'-二硝酸酯?
You can request a quote for 海狸豆苷3',4'-二硝酸酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 海狸豆苷3',4'-二硝酸酯?
Yes, KEHONG BIO provides custom synthesis services for 海狸豆苷3',4'-二硝酸酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.