诃子次酸
TL;DR: 诃子次酸 (CAS 23094-71-5) is a chemical compound with molecular formula C41H30O27 and molecular weight 954.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
诃子次酸
2-[(4R,5S,7R,25S,29S,30S,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]acetic acid
Also Known As: Chebulagic acid, CHEBULAGIC ACID [USP-RS], 2-[(4R,5S,7R,25S,29S,30S,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]acetic acid, beta-D-Glucopyranose, cyclic 3,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), cyclic 2-5:4-1-ester with (5-carboxy-3,4-dihydro-3,7,8-trihydroxy-2-oxo-2H-1-benzopyran-4-yl)butanedioic acid, stereoisomer
| Molecular Formula | C41H30O27 |
|---|---|
| Molecular Weight | 954.10 g/mol |
| LogP | 0.4 |
| Topological Polar Surface Area | 447.0 Ų |
| Hydrogen Bond Donors | 13 |
| Hydrogen Bond Acceptors | 27 |
| Rotatable Bonds | 5 |
| Exact Mass | 954.0975 |
| Heavy Atoms | 68 |
| Complexity | 1970.0 |
Chemical Identifiers
| CAS Number | 23094-71-5 |
|---|---|
| SMILES | C1[C@@H]2C3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@H]([C@@H](C(=O)O3)CC(=O)O)[C@@H](C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O |
| InChIKey | HGJXAVROWQLCTP-VMXBZOPGSA-N |
Product Overview
诃子次酸 (CAS 23094-71-5), with molecular formula C41H30O27 and molecular weight 954.10 g/mol. IUPAC: 2-[(4R,5S,7R,25S,29S,30S,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]acetic acid.
Chemical Property Profile of 诃子次酸
Property Insights of 诃子次酸
The XLogP value of 0.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 诃子次酸. The TPSA of 447.0 Ų indicates high polarity, suggesting 诃子次酸 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 诃子次酸 has 13 hydrogen bond donor(s) and 27 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 诃子次酸?
The CAS number of 诃子次酸 is 23094-71-5.
What is the molecular formula of 诃子次酸?
The molecular formula of 诃子次酸 is C41H30O27.
What is the molecular weight of 诃子次酸?
The molecular weight of 诃子次酸 is 954.10 g/mol.
Where can I buy 诃子次酸?
You can request a quote for 诃子次酸 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 诃子次酸?
Yes, KEHONG BIO provides custom synthesis services for 诃子次酸 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.