Shephagenin B
TL;DR: Shephagenin B (CAS 182166-72-9) is a chemical compound with molecular formula C34H26O23 and molecular weight 802.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3,4,5,16,17,18-hexahydroxy-11-[2-hydroxy-1,3-bis[(3,4,5-trihydroxybenzoyl)oxy]propyl]-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaene-10-carboxylic acid
Also Known As: Shephagenin B, Shepherdia argentea leaf isolate, (10R,11S)-3,4,5,16,17,18-hexahydroxy-11-[(1R,2R)-2-hydroxy-1,3-bis[(3,4,5-trihydroxybenzoyl)oxy]propyl]-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaene-10-carboxylic acid, 1,2,3,12,13,14-hexahydroxy-8-(2-hydroxy-1,3-bis{[(3,4,5-trihydroxyphenyl)carbonyl]oxy}propyl)-5,10-dioxo-5,7,8,10-tetrahydrodibenzo[f,h][1,4]dioxecine-7-carboxylic acid, hexahydroxy-[2-hydroxy-1,3-bis[(3,4,5-trihydroxybenzoyl)oxy]propyl]-dioxo-[?]carboxylic acid
| Molecular Formula | C34H26O23 |
|---|---|
| Molecular Weight | 802.09 g/mol |
| LogP | 1.0 |
| Topological Polar Surface Area | 405.0 Ų |
| Hydrogen Bond Donors | 14 |
| Hydrogen Bond Acceptors | 23 |
| Rotatable Bonds | 10 |
| Exact Mass | 802.0865 |
| Heavy Atoms | 57 |
| Complexity | 1450.0 |
Chemical Identifiers
| CAS Number | 182166-72-9 |
|---|---|
| SMILES | C1=C(C=C(C(=C1O)O)O)C(=O)OCC(C(C2C(OC(=O)C3=CC(=C(C(=C3C4=C(C(=C(C=C4C(=O)O2)O)O)O)O)O)O)C(=O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O |
| InChIKey | GTUDIEGKNWRBKT-UHFFFAOYSA-N |
Product Overview
Shephagenin B (CAS 182166-72-9), with molecular formula C34H26O23 and molecular weight 802.09 g/mol. IUPAC: 3,4,5,16,17,18-hexahydroxy-11-[2-hydroxy-1,3-bis[(3,4,5-trihydroxybenzoyl)oxy]propyl]-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaene-10-carboxylic acid.
Chemical Property Profile of Shephagenin B
Property Insights of Shephagenin B
The XLogP value of 1.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Shephagenin B. The TPSA of 405.0 Ų indicates high polarity, suggesting Shephagenin B may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Shephagenin B has 14 hydrogen bond donor(s) and 23 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Shephagenin B?
The CAS number of Shephagenin B is 182166-72-9.
What is the molecular formula of Shephagenin B?
The molecular formula of Shephagenin B is C34H26O23.
What is the molecular weight of Shephagenin B?
The molecular weight of Shephagenin B is 802.09 g/mol.
Where can I buy Shephagenin B?
You can request a quote for Shephagenin B directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Shephagenin B?
Yes, KEHONG BIO provides custom synthesis services for Shephagenin B and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.