Betavulgaroside IV
TL;DR: Betavulgaroside IV (CAS 168010-06-8) is a chemical compound with molecular formula C41H62O15 and molecular weight 794.41 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(1S,2S)-2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxyoxane-2-carboxylic acid
Also Known As: Betavulgaroside IV, (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(1S,2S)-2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxyoxane-2-carboxylic acid, alpha-D-Glucopyranosiduronic acid,(3alpha)-17-carboxy-28-norolean-12-en-3-yl 3-O-((1S,2R)-2-carboxy-1-(carboxymethoxy)-2-hydroxyethyl)-, beta-D-Glucopyranosiduronic acid, (3beta)-17-carboxy-28-norolean-12-en-3-yl 3-O-[(1S,2R)-2-carboxy-1-(carboxymethoxy)-2-hydroxyethyl]-, (2S,3S,4S,5R,6R)-6-(((3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy)-4-((1S,2S)-2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy)-3,5-dihydroxyoxane-2-carboxylic acid
| Molecular Formula | C41H62O15 |
|---|---|
| Molecular Weight | 794.41 g/mol |
| LogP | 5.2 |
| Topological Polar Surface Area | 247.0 Ų |
| Hydrogen Bond Donors | 7 |
| Hydrogen Bond Acceptors | 15 |
| Rotatable Bonds | 11 |
| Exact Mass | 794.4089 |
| Heavy Atoms | 56 |
| Complexity | 1610.0 |
Chemical Identifiers
| CAS Number | 168010-06-8 |
|---|---|
| SMILES | C[C@]12CC[C@@H](C([C@@H]1CC[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)C(=O)O)O)O[C@@H]([C@@H](C(=O)O)O)OCC(=O)O)O |
| InChIKey | FHMLSFRFOXEUGU-YPXCEIQUSA-N |
Product Overview
Betavulgaroside IV (CAS 168010-06-8), with molecular formula C41H62O15 and molecular weight 794.41 g/mol. IUPAC: (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(1S,2S)-2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxyoxane-2-carboxylic acid.
Chemical Property Profile of Betavulgaroside IV
Property Insights of Betavulgaroside IV
The XLogP value of 5.2 indicates that Betavulgaroside IV is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 247.0 Ų indicates high polarity, suggesting Betavulgaroside IV may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Betavulgaroside IV has 7 hydrogen bond donor(s) and 15 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Betavulgaroside IV?
The CAS number of Betavulgaroside IV is 168010-06-8.
What is the molecular formula of Betavulgaroside IV?
The molecular formula of Betavulgaroside IV is C41H62O15.
What is the molecular weight of Betavulgaroside IV?
The molecular weight of Betavulgaroside IV is 794.41 g/mol.
Where can I buy Betavulgaroside IV?
You can request a quote for Betavulgaroside IV directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Betavulgaroside IV?
Yes, KEHONG BIO provides custom synthesis services for Betavulgaroside IV and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.