Betulinic acid NH-HepCONHPrCOOH deriv.
TL;DR: Betulinic acid NH-HepCONHPrCOOH deriv. (CAS 174740-58-0) is a chemical compound with molecular formula C49H76N2O6 and molecular weight 788.57 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3S,4S)-4-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]-3-hydroxy-5-phenylpentanoic acid
Also Known As: Betulinic acid NH-HepCONHPrCOOH deriv., (3S,4S)-N'-(N-3beta-Hydroxylup-20(29)-en-28-oyl)-8-aminooctanoyl)-4-amino-4-benzyl-3-hydroxybutyric acid, Benzenepentanoic acid, beta-hydroxy-gamma-((8-(((3beta)-3-hydroxy-28-oxolup-20(29)-en-28-yl)amino)-1-oxooctyl)amino)-, (S-(R*,R*))-, (3S,4S)-4-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]-3-hydroxy-5-phenyl-pentanoic acid, (3S,4S)-4-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]-3-hydroxy-5-phenylpentanoic acid
| Molecular Formula | C49H76N2O6 |
|---|---|
| Molecular Weight | 788.57 g/mol |
| LogP | 10.3 |
| Topological Polar Surface Area | 136.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 16 |
| Exact Mass | 788.5703 |
| Heavy Atoms | 57 |
| Complexity | 1460.0 |
Chemical Identifiers
| CAS Number | 174740-58-0 |
|---|---|
| SMILES | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)NCCCCCCCC(=O)N[C@@H](CC6=CC=CC=C6)[C@H](CC(=O)O)O |
| InChIKey | WOSYIMDWOZJRBJ-GDZKKHLGSA-N |
Product Overview
Betulinic acid NH-HepCONHPrCOOH deriv. (CAS 174740-58-0), with molecular formula C49H76N2O6 and molecular weight 788.57 g/mol. IUPAC: (3S,4S)-4-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]-3-hydroxy-5-phenylpentanoic acid.
Chemical Property Profile of Betulinic acid NH-HepCONHPrCOOH deriv.
Property Insights of Betulinic acid NH-HepCONHPrCOOH deriv.
The XLogP value of 10.3 indicates that Betulinic acid NH-HepCONHPrCOOH deriv. is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 136.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Betulinic acid NH-HepCONHPrCOOH deriv.. Following Lipinski's Rule of Five, Betulinic acid NH-HepCONHPrCOOH deriv. has 5 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Betulinic acid NH-HepCONHPrCOOH deriv.?
The CAS number of Betulinic acid NH-HepCONHPrCOOH deriv. is 174740-58-0.
What is the molecular formula of Betulinic acid NH-HepCONHPrCOOH deriv.?
The molecular formula of Betulinic acid NH-HepCONHPrCOOH deriv. is C49H76N2O6.
What is the molecular weight of Betulinic acid NH-HepCONHPrCOOH deriv.?
The molecular weight of Betulinic acid NH-HepCONHPrCOOH deriv. is 788.57 g/mol.
Where can I buy Betulinic acid NH-HepCONHPrCOOH deriv.?
You can request a quote for Betulinic acid NH-HepCONHPrCOOH deriv. directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Betulinic acid NH-HepCONHPrCOOH deriv.?
Yes, KEHONG BIO provides custom synthesis services for Betulinic acid NH-HepCONHPrCOOH deriv. and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.