Comfrey
TL;DR: Comfrey (CAS 72698-57-8) is a chemical compound with molecular formula C20H31NO7 and molecular weight 397.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
Also Known As: comfrey, Symphytine oxide, [7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate, 2-Butenoic acid, 2-methyl-, 7-((2,3-dihydroxy-2-(1-methylethyl)-1-oxobutoxy)methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl ester, N-oxide, (1R-(1alpha(E),7(2S*,3S*),7abeta))-
| Molecular Formula | C20H31NO7 |
|---|---|
| Molecular Weight | 397.21 g/mol |
| LogP | 1.2024 |
| Topological Polar Surface Area | 116.12 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Exact Mass | 397.21005 |
| Heavy Atoms | 28 |
| Complexity | 674.0417 |
Chemical Identifiers
| CAS Number | 72698-57-8 |
|---|---|
| SMILES | C/C=C(\C)/C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)C)(C(C)O)O)[O-] |
Product Overview
Comfrey (CAS 72698-57-8), with molecular formula C20H31NO7 and molecular weight 397.21 g/mol. IUPAC: [7-[(E)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate.
Chemical Property Profile of Comfrey
Property Insights of Comfrey
The XLogP value of 1.2024 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Comfrey. The TPSA of 116.12 Ų falls within the moderate polarity range, balancing permeability and solubility for Comfrey. Following Lipinski's Rule of Five, Comfrey has 2 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Comfrey?
The CAS number of Comfrey is 72698-57-8.
What is the molecular formula of Comfrey?
The molecular formula of Comfrey is C20H31NO7.
What is the molecular weight of Comfrey?
The molecular weight of Comfrey is 397.21 g/mol.
Where can I buy Comfrey?
You can request a quote for Comfrey directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Comfrey?
Yes, KEHONG BIO provides custom synthesis services for Comfrey and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.