Chikusetsusaponin iva
TL;DR: Chikusetsusaponin iva (CAS 51415-02-2) 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,6R)-6-[[(6aR,6bS,8aS,12aR,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-carboxylic acid
Also Known As: Chikusetsusaponin iva, Chikusetsu saponin iva, Chikusetsusaponin IVa; Glucopyranosiduronic acid, (2S,3S,4S,5R,6R)-6-[[(6aR,6bS,8aS,12aR,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-carboxylic acid, (2S,3S,4S,5R,6R)-6-{[(6AR,6BS,8AS,12AR,14BR)-4,4,6A,6B,11,11,14B-HEPTAMETHYL-8A-({[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}CARBONYL)-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
| 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 | 51415-02-2 |
|---|---|
| SMILES | C[C@]12CCC(C(C1CC[C@@]3(C2CC=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)O)O)O)O |
Product Overview
Chikusetsusaponin iva (CAS 51415-02-2), with molecular formula C42H66O14 and molecular weight 794.45 g/mol. IUPAC: (2S,3S,4S,5R,6R)-6-[[(6aR,6bS,8aS,12aR,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-carboxylic acid.
Chemical Property Profile of Chikusetsusaponin iva
Property Insights of Chikusetsusaponin iva
The XLogP value of 2.4086 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Chikusetsusaponin iva. The TPSA of 232.9 Ų indicates high polarity, suggesting Chikusetsusaponin iva may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Chikusetsusaponin iva 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 Chikusetsusaponin iva?
The CAS number of Chikusetsusaponin iva is 51415-02-2.
What is the molecular formula of Chikusetsusaponin iva?
The molecular formula of Chikusetsusaponin iva is C42H66O14.
What is the molecular weight of Chikusetsusaponin iva?
The molecular weight of Chikusetsusaponin iva is 794.45 g/mol.
Where can I buy Chikusetsusaponin iva?
You can request a quote for Chikusetsusaponin iva directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Chikusetsusaponin iva?
Yes, KEHONG BIO provides custom synthesis services for Chikusetsusaponin iva and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.