NAP-ouabain
TL;DR: NAP-ouabain (CAS 68613-44-5) is a chemical compound with molecular formula C37H52N6O11 and molecular weight 756.37 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[(3S,5S,8R,9S,10R,11R,13R,17R)-3-[[(2R,6R,7S)-4-[2-(4-azido-2-nitroanilino)ethyl]-6-hydroxy-7-methyl-1,4-oxazepan-2-yl]oxy]-5,11,14-trihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Also Known As: Nap-ouabain, N-(Ouabain)-N'-(2-nitro-4-azidophenyl)ethylenediamine, 3-[(3S,5S,8R,9S,10R,11R,13R,17R)-3-[[(2R,6R,7S)-4-[2-(4-azido-2-nitroanilino)ethyl]-6-hydroxy-7-methyl-1,4-oxazepan-2-yl]oxy]-5,11,14-trihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one, Card-20(22)-enolide, 3-((4-(2-((4-azido-1-nitrophenyl)amino)ethyl)hexahydro-6-hydroxy-7-methyl-1,4-oxazepin-2-yl)oxy)-5,11,14,19-tetrahydroxy-, (3beta(2R,6R,7S),5beta,11alpha)-, (14xi)-3beta-({(2R,6R,7S)-4-[2-(4-Azido-2-nitroanilino)ethyl]-6-hydroxy-7-methyl-1,4-oxazepan-2-yl}oxy)-5,11alpha,14,19-tetrahydroxy-5beta-card-20(22)-enolide
| Molecular Formula | C37H52N6O11 |
|---|---|
| Molecular Weight | 756.37 g/mol |
| LogP | 3.0565 |
| Topological Polar Surface Area | 253.08 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 10 |
| Exact Mass | 756.3694 |
| Heavy Atoms | 54 |
| Complexity | 1709.4897 |
Chemical Identifiers
| CAS Number | 68613-44-5 |
|---|---|
| SMILES | C[C@H]1[C@@H](CN(C[C@@H](O1)O[C@H]2CC[C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)C5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)CO)CCNC7=C(C=C(C=C7)N=[N+]=[N-])[N+](=O)[O-])O |
Product Overview
NAP-ouabain (CAS 68613-44-5), with molecular formula C37H52N6O11 and molecular weight 756.37 g/mol. IUPAC: 3-[(3S,5S,8R,9S,10R,11R,13R,17R)-3-[[(2R,6R,7S)-4-[2-(4-azido-2-nitroanilino)ethyl]-6-hydroxy-7-methyl-1,4-oxazepan-2-yl]oxy]-5,11,14-trihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.
Chemical Property Profile of NAP-ouabain
Property Insights of NAP-ouabain
The XLogP value of 3.0565 indicates that NAP-ouabain is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 253.08 Ų indicates high polarity, suggesting NAP-ouabain may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, NAP-ouabain has 6 hydrogen bond donor(s) and 14 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of NAP-ouabain?
The CAS number of NAP-ouabain is 68613-44-5.
What is the molecular formula of NAP-ouabain?
The molecular formula of NAP-ouabain is C37H52N6O11.
What is the molecular weight of NAP-ouabain?
The molecular weight of NAP-ouabain is 756.37 g/mol.
Where can I buy NAP-ouabain?
You can request a quote for NAP-ouabain directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for NAP-ouabain?
Yes, KEHONG BIO provides custom synthesis services for NAP-ouabain and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.