Chikusetsusaponin-Iva Methyl Ester
TL;DR: Chikusetsusaponin-Iva Methyl Ester (CAS 58546-61-5) is a chemical compound with molecular formula C43H68O14 and molecular weight 808.46 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-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-carboxylate
Also Known As: Silphioside A, Chikusetsusaponin-IVa methyl ester, Chikusetsusaponin IVa methyl ester, methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-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-carboxylate, 1-O-{3beta-[(6-Methyl-beta-D-glucopyranuronosyl)oxy]-28-oxoolean-12-en-28-yl}-beta-D-glucopyranose
| Molecular Formula | C43H68O14 |
|---|---|
| Molecular Weight | 808.46 g/mol |
| LogP | 4.7 |
| Topological Polar Surface Area | 222.0 Ų |
| Hydrogen Bond Donors | 7 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 8 |
| Exact Mass | 808.4609 |
| Heavy Atoms | 57 |
| Complexity | 1580.0 |
Chemical Identifiers
| CAS Number | 58546-61-5 |
|---|---|
| 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@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)OC)O)O)O |
| InChIKey | XPORLJWHBRUXGD-HWIUFREPSA-N |
Product Overview
Chikusetsusaponin-Iva Methyl Ester (CAS 58546-61-5), with molecular formula C43H68O14 and molecular weight 808.46 g/mol. IUPAC: methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-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-carboxylate.
Chemical Property Profile of Chikusetsusaponin-Iva Methyl Ester
Property Insights of Chikusetsusaponin-Iva Methyl Ester
The XLogP value of 4.7 indicates that Chikusetsusaponin-Iva Methyl Ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 222.0 Ų indicates high polarity, suggesting Chikusetsusaponin-Iva Methyl Ester may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Chikusetsusaponin-Iva Methyl Ester has 7 hydrogen bond donor(s) and 14 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Chikusetsusaponin-Iva Methyl Ester?
The CAS number of Chikusetsusaponin-Iva Methyl Ester is 58546-61-5.
What is the molecular formula of Chikusetsusaponin-Iva Methyl Ester?
The molecular formula of Chikusetsusaponin-Iva Methyl Ester is C43H68O14.
What is the molecular weight of Chikusetsusaponin-Iva Methyl Ester?
The molecular weight of Chikusetsusaponin-Iva Methyl Ester is 808.46 g/mol.
Where can I buy Chikusetsusaponin-Iva Methyl Ester?
You can request a quote for Chikusetsusaponin-Iva Methyl Ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Chikusetsusaponin-Iva Methyl Ester?
Yes, KEHONG BIO provides custom synthesis services for Chikusetsusaponin-Iva Methyl Ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.