Justicisaponin I
TL;DR: Justicisaponin I (CAS 79162-16-6) is a chemical compound with molecular formula C46H66O11 and molecular weight 794.46 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Also Known As: Justicisaponin I, AI3-37429a, (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid, (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid, Olean-12-en-28-oic acid, 3-((4-O-(3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl)-beta-D-glucopyranosyl)oxy)-, (3beta)-
| Molecular Formula | C46H66O11 |
|---|---|
| Molecular Weight | 794.46 g/mol |
| LogP | 7.0363 |
| Topological Polar Surface Area | 172.21 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 8 |
| Exact Mass | 794.4605 |
| Heavy Atoms | 57 |
| Complexity | 1782.2417 |
Chemical Identifiers
| CAS Number | 79162-16-6 |
|---|---|
| SMILES | C[C@]12CC[C@@H](C(C1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC)O)O |
Product Overview
Justicisaponin I (CAS 79162-16-6), with molecular formula C46H66O11 and molecular weight 794.46 g/mol. IUPAC: (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.
Chemical Property Profile of Justicisaponin I
Property Insights of Justicisaponin I
The XLogP value of 7.0363 indicates that Justicisaponin I is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 172.21 Ų indicates high polarity, suggesting Justicisaponin I may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Justicisaponin I has 5 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Justicisaponin I?
The CAS number of Justicisaponin I is 79162-16-6.
What is the molecular formula of Justicisaponin I?
The molecular formula of Justicisaponin I is C46H66O11.
What is the molecular weight of Justicisaponin I?
The molecular weight of Justicisaponin I is 794.46 g/mol.
Where can I buy Justicisaponin I?
You can request a quote for Justicisaponin I directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Justicisaponin I?
Yes, KEHONG BIO provides custom synthesis services for Justicisaponin I and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.