苍术苷酸
TL;DR: 苍术苷酸 (CAS 1398-13-6) is a chemical compound with molecular formula C30H46O16S2 and molecular weight 726.22 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
苍术苷酸
(1R,4R,5R,7R,9R,10S,13R,15S)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
Also Known As: atractyloside, Atractylic Acid, Atractylosidic acid, EINECS 215-743-8, (1R,4R,5R,7R,9R,10S,13R,15S)-15-Hydroxy-7-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
| Molecular Formula | C30H46O16S2 |
|---|---|
| Molecular Weight | 726.22 g/mol |
| LogP | 1.2 |
| Topological Polar Surface Area | 266.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 16 |
| Rotatable Bonds | 12 |
| Exact Mass | 726.2227 |
| Heavy Atoms | 48 |
| Complexity | 1470.0 |
Chemical Identifiers
| CAS Number | 1398-13-6 |
|---|---|
| SMILES | CC(C)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2C[C@H]([C@H]3CC[C@@]45C[C@@H](CC[C@H]4[C@@]3(C2)C)C(=C)[C@@H]5O)C(=O)O)CO)OS(=O)(=O)O)OS(=O)(=O)O |
| InChIKey | FYQXODZRNSCOTR-QLKRWLHJSA-N |
Product Overview
苍术苷酸 (CAS 1398-13-6), with molecular formula C30H46O16S2 and molecular weight 726.22 g/mol. IUPAC: (1R,4R,5R,7R,9R,10S,13R,15S)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.
Chemical Property Profile of 苍术苷酸
Property Insights of 苍术苷酸
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 苍术苷酸. The TPSA of 266.0 Ų indicates high polarity, suggesting 苍术苷酸 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 苍术苷酸 has 5 hydrogen bond donor(s) and 16 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 苍术苷酸?
The CAS number of 苍术苷酸 is 1398-13-6.
What is the molecular formula of 苍术苷酸?
The molecular formula of 苍术苷酸 is C30H46O16S2.
What is the molecular weight of 苍术苷酸?
The molecular weight of 苍术苷酸 is 726.22 g/mol.
Where can I buy 苍术苷酸?
You can request a quote for 苍术苷酸 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 苍术苷酸?
Yes, KEHONG BIO provides custom synthesis services for 苍术苷酸 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.