3-(N-3beta-Hydroxylup-20(29)-en-28-oyl)-7-aminoheptyl)carbamoyl)benzoic acid
TL;DR: 3-(N-3beta-Hydroxylup-20(29)-en-28-oyl)-7-aminoheptyl)carbamoyl)benzoic acid (CAS 174740-65-9) is a chemical compound with molecular formula C45H68N2O5 and molecular weight 716.51 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[7-[[(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]heptylcarbamoyl]benzoic acid
Also Known As: Betulinic acid NH-HepCONH-C6H5-COOH deriv., 3-(N-3beta-Hydroxylup-20(29)-en-28-oyl)-7-aminoheptyl)carbamoyl)benzoic acid, Benzoic acid, 3-(((7-(((3beta-3-hydroxy-28-oxolup-20(29)-en-28-yl)amino)heptyl)amino)carbonyl), 3-[N-3.beta.-Hydroxylup-20(29)-en-28-oyl]-7-aminoheptyl]carbamoyl]benzoic acid, 3-[7-[[(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]heptylcarbamoyl]benzoic acid
| Molecular Formula | C45H68N2O5 |
|---|---|
| Molecular Weight | 716.51 g/mol |
| LogP | 10.4 |
| Topological Polar Surface Area | 116.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 12 |
| Exact Mass | 716.5128 |
| Heavy Atoms | 52 |
| Complexity | 1360.0 |
Chemical Identifiers
| CAS Number | 174740-65-9 |
|---|---|
| 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)NCCCCCCCNC(=O)C6=CC(=CC=C6)C(=O)O |
| InChIKey | DDTODHOOWWGGLD-LWGJPUDRSA-N |
Product Overview
3-(N-3beta-Hydroxylup-20(29)-en-28-oyl)-7-aminoheptyl)carbamoyl)benzoic acid (CAS 174740-65-9), with molecular formula C45H68N2O5 and molecular weight 716.51 g/mol. IUPAC: 3-[7-[[(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]heptylcarbamoyl]benzoic acid.
Chemical Property Profile of 3-(N-3beta-Hydroxylup-20(29)-en-28-oyl)-7-aminoheptyl)carbamoyl)benzoic acid
Property Insights of 3-(N-3beta-Hydroxylup-20(29)-en-28-oyl)-7-aminoheptyl)carbamoyl)benzoic acid
The XLogP value of 10.4 indicates that 3-(N-3beta-Hydroxylup-20(29)-en-28-oyl)-7-aminoheptyl)carbamoyl)benzoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 116.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-(N-3beta-Hydroxylup-20(29)-en-28-oyl)-7-aminoheptyl)carbamoyl)benzoic acid. Following Lipinski's Rule of Five, 3-(N-3beta-Hydroxylup-20(29)-en-28-oyl)-7-aminoheptyl)carbamoyl)benzoic acid has 4 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-(N-3beta-Hydroxylup-20(29)-en-28-oyl)-7-aminoheptyl)carbamoyl)benzoic acid?
The CAS number of 3-(N-3beta-Hydroxylup-20(29)-en-28-oyl)-7-aminoheptyl)carbamoyl)benzoic acid is 174740-65-9.
What is the molecular formula of 3-(N-3beta-Hydroxylup-20(29)-en-28-oyl)-7-aminoheptyl)carbamoyl)benzoic acid?
The molecular formula of 3-(N-3beta-Hydroxylup-20(29)-en-28-oyl)-7-aminoheptyl)carbamoyl)benzoic acid is C45H68N2O5.
What is the molecular weight of 3-(N-3beta-Hydroxylup-20(29)-en-28-oyl)-7-aminoheptyl)carbamoyl)benzoic acid?
The molecular weight of 3-(N-3beta-Hydroxylup-20(29)-en-28-oyl)-7-aminoheptyl)carbamoyl)benzoic acid is 716.51 g/mol.
Where can I buy 3-(N-3beta-Hydroxylup-20(29)-en-28-oyl)-7-aminoheptyl)carbamoyl)benzoic acid?
You can request a quote for 3-(N-3beta-Hydroxylup-20(29)-en-28-oyl)-7-aminoheptyl)carbamoyl)benzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(N-3beta-Hydroxylup-20(29)-en-28-oyl)-7-aminoheptyl)carbamoyl)benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-(N-3beta-Hydroxylup-20(29)-en-28-oyl)-7-aminoheptyl)carbamoyl)benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.