lup-20(29)-en-28-oic-3-O-beta-glucopyranosyl(2-1)-O-beta-glucopyranoside
TL;DR: lup-20(29)-en-28-oic-3-O-beta-glucopyranosyl(2-1)-O-beta-glucopyranoside (CAS 135757-66-3) is a chemical compound with molecular formula C42H68O13 and molecular weight 780.47 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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-carboxylic acid
Also Known As: LupGG, Lup-20(29)-en-28-oic-3-O-beta-glucopyranosyl(2-1)-O-beta-glucopyranoside, (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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-carboxylic acid, (3beta)-3-((2-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy)lup-20(29)-en-28-oic acid, 1H-Imidazolium,1,3-bis[(dimethylamino)carbonyl]-,chloride (1:1)
| Molecular Formula | C42H68O13 |
|---|---|
| Molecular Weight | 780.47 g/mol |
| LogP | 5.0 |
| Topological Polar Surface Area | 216.0 Ų |
| Hydrogen Bond Donors | 8 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 8 |
| Exact Mass | 780.466 |
| Heavy Atoms | 55 |
| Complexity | 1460.0 |
Chemical Identifiers
| CAS Number | 135757-66-3 |
|---|---|
| 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@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C(=O)O |
| InChIKey | ANDZVSZQVVZFCT-QQIJCRMXSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
lup-20(29)-en-28-oic-3-O-beta-glucopyranosyl(2-1)-O-beta-glucopyranoside (CAS 135757-66-3), with molecular formula C42H68O13 and molecular weight 780.47 g/mol. IUPAC: (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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-carboxylic acid.
Chemical Property Profile of lup-20(29)-en-28-oic-3-O-beta-glucopyranosyl(2-1)-O-beta-glucopyranoside
Property Insights of lup-20(29)-en-28-oic-3-O-beta-glucopyranosyl(2-1)-O-beta-glucopyranoside
The XLogP value of 5.0 indicates that lup-20(29)-en-28-oic-3-O-beta-glucopyranosyl(2-1)-O-beta-glucopyranoside is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 216.0 Ų indicates high polarity, suggesting lup-20(29)-en-28-oic-3-O-beta-glucopyranosyl(2-1)-O-beta-glucopyranoside may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, lup-20(29)-en-28-oic-3-O-beta-glucopyranosyl(2-1)-O-beta-glucopyranoside has 8 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 lup-20(29)-en-28-oic-3-O-beta-glucopyranosyl(2-1)-O-beta-glucopyranoside?
The CAS number of lup-20(29)-en-28-oic-3-O-beta-glucopyranosyl(2-1)-O-beta-glucopyranoside is 135757-66-3.
What is the molecular formula of lup-20(29)-en-28-oic-3-O-beta-glucopyranosyl(2-1)-O-beta-glucopyranoside?
The molecular formula of lup-20(29)-en-28-oic-3-O-beta-glucopyranosyl(2-1)-O-beta-glucopyranoside is C42H68O13.
What is the molecular weight of lup-20(29)-en-28-oic-3-O-beta-glucopyranosyl(2-1)-O-beta-glucopyranoside?
The molecular weight of lup-20(29)-en-28-oic-3-O-beta-glucopyranosyl(2-1)-O-beta-glucopyranoside is 780.47 g/mol.
Where can I buy lup-20(29)-en-28-oic-3-O-beta-glucopyranosyl(2-1)-O-beta-glucopyranoside?
You can request a quote for lup-20(29)-en-28-oic-3-O-beta-glucopyranosyl(2-1)-O-beta-glucopyranoside directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for lup-20(29)-en-28-oic-3-O-beta-glucopyranosyl(2-1)-O-beta-glucopyranoside?
Yes, KEHONG BIO provides custom synthesis services for lup-20(29)-en-28-oic-3-O-beta-glucopyranosyl(2-1)-O-beta-glucopyranoside and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.