Silybin dihemisuccinate
TL;DR: Silybin dihemisuccinate (CAS 7782-72-1) is a chemical compound with molecular formula C33H30O16 and molecular weight 682.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[[(3R)-6-[(2R)-3-(3-carboxypropanoyloxy)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]-4-oxobutanoic acid
Also Known As: Silybin dihemisuccinate, 4-{[(3r)-6-{(2r)-3-[(3-carboxypropanoyl)oxy]-5,7-dihydroxy-4-oxo-3,4-dihydro-2h-chromen-2-yl}-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy}-4-oxobutanoic acid, 4-[[(3R)-6-[(2R)-5,7-dihydroxy-3-(4-hydroxy-4-oxobutanoyl)oxy-4-oxo-2,3-dihydrochromen-2-yl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]-4-oxobutanoic acid, 4-{[(3R)-6-{(2R)-3-[(3-Carboxypropanoyl)oxy]-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl}-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy}-4-oxobutanoic acid, 4-{[6-{3-[(3-Carboxypropanoyl)oxy]-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl}-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy}-4-oxobutanoic acid
| Molecular Formula | C33H30O16 |
|---|---|
| Molecular Weight | 682.15 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 242.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 16 |
| Rotatable Bonds | 14 |
| Exact Mass | 682.1534 |
| Heavy Atoms | 49 |
| Complexity | 1210.0 |
Chemical Identifiers
| CAS Number | 7782-72-1 |
|---|---|
| SMILES | COC1=C(C=CC(=C1)[C@@H]2C(OC3=C(O2)C=C(C=C3)[C@@H]4C(C(=O)C5=C(C=C(C=C5O4)O)O)OC(=O)CCC(=O)O)COC(=O)CCC(=O)O)O |
| InChIKey | JXTPWYSSFFOISU-KRNSKHGTSA-N |
Product Overview
Silybin dihemisuccinate (CAS 7782-72-1), with molecular formula C33H30O16 and molecular weight 682.15 g/mol. IUPAC: 4-[[(3R)-6-[(2R)-3-(3-carboxypropanoyloxy)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]-4-oxobutanoic acid.
Chemical Property Profile of Silybin dihemisuccinate
Property Insights of Silybin dihemisuccinate
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Silybin dihemisuccinate. The TPSA of 242.0 Ų indicates high polarity, suggesting Silybin dihemisuccinate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Silybin dihemisuccinate 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 Silybin dihemisuccinate?
The CAS number of Silybin dihemisuccinate is 7782-72-1.
What is the molecular formula of Silybin dihemisuccinate?
The molecular formula of Silybin dihemisuccinate is C33H30O16.
What is the molecular weight of Silybin dihemisuccinate?
The molecular weight of Silybin dihemisuccinate is 682.15 g/mol.
Where can I buy Silybin dihemisuccinate?
You can request a quote for Silybin dihemisuccinate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Silybin dihemisuccinate?
Yes, KEHONG BIO provides custom synthesis services for Silybin dihemisuccinate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.