Einecs 259-756-7
TL;DR: Einecs 259-756-7 (CAS 55692-91-6) is a chemical compound with molecular formula C42H66O13 and molecular weight 778.45 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[14-hydroxy-3-[4-hydroxy-5-[4-hydroxy-5-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Also Known As: beta-Methyldigitoxin, 3-{[2,6-dideoxy-4-o-methylhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl]oxy}-14-hydroxycard-20(22)-enolide, 4-[14-hydroxy-3-[4-hydroxy-5-[4-hydroxy-5-(4-hydroxy-5-methoxy-6-methyl-oxan-2-yl)oxy-6-methyl-oxan-2-yl]oxy-6-methyl-oxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5H-furan-2-one, Card-20(22)-enolide, 3-((2,6-dideoxy-4-O-methyl-beta-D-ribo-hexopyranosyl-(1.4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1.4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxy-, (3beta,5beta)-, 3-[14-hydroxy-3-[4-hydroxy-5-[4-hydroxy-5-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
| Molecular Formula | C42H66O13 |
|---|---|
| Molecular Weight | 778.45 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 172.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 8 |
| Exact Mass | 778.4503 |
| Heavy Atoms | 55 |
| Complexity | 1430.0 |
Chemical Identifiers
| CAS Number | 55692-91-6 |
|---|---|
| SMILES | CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CCC7C8=CC(=O)OC8)O)C)C)C)C)O)OC |
| InChIKey | UGVQFIBOEVBLFO-UHFFFAOYSA-N |
Product Overview
Einecs 259-756-7 (CAS 55692-91-6), with molecular formula C42H66O13 and molecular weight 778.45 g/mol. IUPAC: 3-[14-hydroxy-3-[4-hydroxy-5-[4-hydroxy-5-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.
Chemical Property Profile of Einecs 259-756-7
Property Insights of Einecs 259-756-7
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Einecs 259-756-7. The TPSA of 172.0 Ų indicates high polarity, suggesting Einecs 259-756-7 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Einecs 259-756-7 has 4 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 Einecs 259-756-7?
The CAS number of Einecs 259-756-7 is 55692-91-6.
What is the molecular formula of Einecs 259-756-7?
The molecular formula of Einecs 259-756-7 is C42H66O13.
What is the molecular weight of Einecs 259-756-7?
The molecular weight of Einecs 259-756-7 is 778.45 g/mol.
Where can I buy Einecs 259-756-7?
You can request a quote for Einecs 259-756-7 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Einecs 259-756-7?
Yes, KEHONG BIO provides custom synthesis services for Einecs 259-756-7 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.