![3-({8-[(4-Carbamimidamido-1-carboxybutyl)imino]-8-hydroxyoctanoyl}oxy)-11,14-dihydroxybufa-20,22-dienolide structure](/static/products/5391/53915-36-9.webp)
3-({8-[(4-Carbamimidamido-1-carboxybutyl)imino]-8-hydroxyoctanoyl}oxy)-11,14-dihydroxybufa-20,22-dienolide
TL;DR: 3-({8-[(4-Carbamimidamido-1-carboxybutyl)imino]-8-hydroxyoctanoyl}oxy)-11,14-dihydroxybufa-20,22-dienolide (CAS 53915-36-9) is a chemical compound with molecular formula C38H58N4O9 and molecular weight 714.42 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2R)-5-(diaminomethylideneamino)-2-[[8-[[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]pentanoic acid
Also Known As: 3-({8-[(4-Carbamimidamido-1-carboxybutyl)imino]-8-hydroxyoctanoyl}oxy)-11,14-dihydroxybufa-20,22-dienolide, (2R)-5-(diaminomethylideneamino)-2-[[8-[[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]pentanoic acid, 3beta-[(8-{[(1R)-4-(Carbamimidoylamino)-1-carboxybutyl]imino}-8-hydroxyoctanoyl)oxy]-11alpha,14-dihydroxy-5beta-bufa-20,22-dienolide
| Molecular Formula | C38H58N4O9 |
|---|---|
| Molecular Weight | 714.42 g/mol |
| LogP | 3.7272 |
| Topological Polar Surface Area | 227.77 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 15 |
| Exact Mass | 714.42035 |
| Heavy Atoms | 51 |
| Complexity | 1475.0062 |
Chemical Identifiers
| CAS Number | 53915-36-9 |
|---|---|
| SMILES | C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2[C@@H](C[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)OC(=O)CCCCCCC(=O)N[C@H](CCCN=C(N)N)C(=O)O |
Product Overview
3-({8-[(4-Carbamimidamido-1-carboxybutyl)imino]-8-hydroxyoctanoyl}oxy)-11,14-dihydroxybufa-20,22-dienolide (CAS 53915-36-9), with molecular formula C38H58N4O9 and molecular weight 714.42 g/mol. IUPAC: (2R)-5-(diaminomethylideneamino)-2-[[8-[[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]pentanoic acid.
Chemical Property Profile of 3-({8-[(4-Carbamimidamido-1-carboxybutyl)imino]-8-hydroxyoctanoyl}oxy)-11,14-dihydroxybufa-20,22-dienolide
Property Insights of 3-({8-[(4-Carbamimidamido-1-carboxybutyl)imino]-8-hydroxyoctanoyl}oxy)-11,14-dihydroxybufa-20,22-dienolide
The XLogP value of 3.7272 indicates that 3-({8-[(4-Carbamimidamido-1-carboxybutyl)imino]-8-hydroxyoctanoyl}oxy)-11,14-dihydroxybufa-20,22-dienolide is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 227.77 Ų indicates high polarity, suggesting 3-({8-[(4-Carbamimidamido-1-carboxybutyl)imino]-8-hydroxyoctanoyl}oxy)-11,14-dihydroxybufa-20,22-dienolide may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 3-({8-[(4-Carbamimidamido-1-carboxybutyl)imino]-8-hydroxyoctanoyl}oxy)-11,14-dihydroxybufa-20,22-dienolide has 6 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 3-({8-[(4-Carbamimidamido-1-carboxybutyl)imino]-8-hydroxyoctanoyl}oxy)-11,14-dihydroxybufa-20,22-dienolide?
The CAS number of 3-({8-[(4-Carbamimidamido-1-carboxybutyl)imino]-8-hydroxyoctanoyl}oxy)-11,14-dihydroxybufa-20,22-dienolide is 53915-36-9.
What is the molecular formula of 3-({8-[(4-Carbamimidamido-1-carboxybutyl)imino]-8-hydroxyoctanoyl}oxy)-11,14-dihydroxybufa-20,22-dienolide?
The molecular formula of 3-({8-[(4-Carbamimidamido-1-carboxybutyl)imino]-8-hydroxyoctanoyl}oxy)-11,14-dihydroxybufa-20,22-dienolide is C38H58N4O9.
What is the molecular weight of 3-({8-[(4-Carbamimidamido-1-carboxybutyl)imino]-8-hydroxyoctanoyl}oxy)-11,14-dihydroxybufa-20,22-dienolide?
The molecular weight of 3-({8-[(4-Carbamimidamido-1-carboxybutyl)imino]-8-hydroxyoctanoyl}oxy)-11,14-dihydroxybufa-20,22-dienolide is 714.42 g/mol.
Where can I buy 3-({8-[(4-Carbamimidamido-1-carboxybutyl)imino]-8-hydroxyoctanoyl}oxy)-11,14-dihydroxybufa-20,22-dienolide?
You can request a quote for 3-({8-[(4-Carbamimidamido-1-carboxybutyl)imino]-8-hydroxyoctanoyl}oxy)-11,14-dihydroxybufa-20,22-dienolide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-({8-[(4-Carbamimidamido-1-carboxybutyl)imino]-8-hydroxyoctanoyl}oxy)-11,14-dihydroxybufa-20,22-dienolide?
Yes, KEHONG BIO provides custom synthesis services for 3-({8-[(4-Carbamimidamido-1-carboxybutyl)imino]-8-hydroxyoctanoyl}oxy)-11,14-dihydroxybufa-20,22-dienolide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.