Saparal
TL;DR: Saparal (CAS 54692-41-0) is a chemical compound with molecular formula C42H66O14 and molecular weight 794.45 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S,3S,4S,5R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Also Known As: Saparal, Chikusetsusaponin iva, (2S,3S,4S,5R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid, (2S,3S,4S,5R)-6-(((3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-((((3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid
| Molecular Formula | C42H66O14 |
|---|---|
| Molecular Weight | 794.45 g/mol |
| LogP | 2.4086 |
| Topological Polar Surface Area | 232.9 Ų |
| Hydrogen Bond Donors | 8 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 6 |
| Exact Mass | 794.44525 |
| Heavy Atoms | 56 |
| Complexity | 1562.792 |
Chemical Identifiers
| CAS Number | 54692-41-0 |
|---|---|
| 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)OC6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O)C)C)(C)C)OC7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O |
Product Overview
Saparal (CAS 54692-41-0), with molecular formula C42H66O14 and molecular weight 794.45 g/mol. IUPAC: (2S,3S,4S,5R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
Chemical Property Profile of Saparal
Property Insights of Saparal
The XLogP value of 2.4086 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Saparal. The TPSA of 232.9 Ų indicates high polarity, suggesting Saparal may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Saparal 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 Saparal?
The CAS number of Saparal is 54692-41-0.
What is the molecular formula of Saparal?
The molecular formula of Saparal is C42H66O14.
What is the molecular weight of Saparal?
The molecular weight of Saparal is 794.45 g/mol.
Where can I buy Saparal?
You can request a quote for Saparal directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Saparal?
Yes, KEHONG BIO provides custom synthesis services for Saparal and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.