Secalonic acid E
TL;DR: Secalonic acid E (CAS 51152-25-1) is a chemical compound with molecular formula C32H30O14 and molecular weight 638.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (3R,4R,4aS)-7-[(5R,6R,10aS)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
Also Known As: Secalonic acid E, Secalonic acid D, Ergochrome ent-B,ent-B, (3R-(3alpha,4alpha,7(3'R*,4'R*,4'aS*)))-Dimethyl 2,2',3,3',4,4',9,9'-octahydro-1,1',4,4',8,8'-hexahydroxy-3,3'-dimethyl-9,9'-dioxo-(7,7'-Bi-4aH-xanthene)-4a,4'a-dicarboxylate, (7,7'-Bi-4aH-xanthene)-4a,4'a-dicarboxylic acid, 2,2',3,3',4,4',9,9'-octahydro-1,1',4,4',8,8'-hexahydroxy-3,3'-dimethyl-9,9'-dioxo-, dimethyl ester, (3R-(3alpha,4alpha,7(3'R*,4'R*,4'aS*)))-
| Molecular Formula | C32H30O14 |
|---|---|
| Molecular Weight | 638.16 g/mol |
| LogP | 1.851 |
| Topological Polar Surface Area | 226.58 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 3 |
| Exact Mass | 638.1636 |
| Heavy Atoms | 46 |
| Complexity | 1689.2572 |
Chemical Identifiers
| CAS Number | 51152-25-1 |
|---|---|
| SMILES | C[C@@H]1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)O[C@@]6([C@@H]([C@@H](CC(=O)C6=C5O)C)O)C(=O)OC)O)O[C@@]2([C@@H]1O)C(=O)OC)O |
Product Overview
Secalonic acid E (CAS 51152-25-1), with molecular formula C32H30O14 and molecular weight 638.16 g/mol. IUPAC: methyl (3R,4R,4aS)-7-[(5R,6R,10aS)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate.
Chemical Property Profile of Secalonic acid E
Property Insights of Secalonic acid E
The XLogP value of 1.851 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Secalonic acid E. The TPSA of 226.58 Ų indicates high polarity, suggesting Secalonic acid E may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Secalonic acid E has 6 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 Secalonic acid E?
The CAS number of Secalonic acid E is 51152-25-1.
What is the molecular formula of Secalonic acid E?
The molecular formula of Secalonic acid E is C32H30O14.
What is the molecular weight of Secalonic acid E?
The molecular weight of Secalonic acid E is 638.16 g/mol.
Where can I buy Secalonic acid E?
You can request a quote for Secalonic acid E directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Secalonic acid E?
Yes, KEHONG BIO provides custom synthesis services for Secalonic acid E and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.