番茄碱
TL;DR: 番茄碱 (CAS 17406-45-0) is a chemical compound with molecular formula C50H83NO21 and molecular weight 1033.55 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
番茄碱
2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Also Known As: Tomatine, Lycopersicin, Tomatin, alpha-Tomatine, a-tomatine
| Molecular Formula | C50H83NO21 |
|---|---|
| Molecular Weight | 1033.55 g/mol |
| LogP | -0.7 |
| Topological Polar Surface Area | 338.0 Ų |
| Hydrogen Bond Donors | 13 |
| Hydrogen Bond Acceptors | 22 |
| Rotatable Bonds | 11 |
| Exact Mass | 1033.5458 |
| Heavy Atoms | 72 |
| Complexity | 1840.0 |
| Melting Point | 263 - 267 °C |
Chemical Identifiers
| CAS Number | 17406-45-0 |
|---|---|
| SMILES | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)NC1 |
| InChIKey | REJLGAUYTKNVJM-UHFFFAOYSA-N |
Product Overview
番茄碱 (CAS 17406-45-0), with molecular formula C50H83NO21 and molecular weight 1033.55 g/mol. IUPAC: 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
Chemical Property Profile of 番茄碱
Property Insights of 番茄碱
The XLogP value of -0.7 indicates that 番茄碱 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 338.0 Ų indicates high polarity, suggesting 番茄碱 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 番茄碱 has 13 hydrogen bond donor(s) and 22 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 番茄碱?
The CAS number of 番茄碱 is 17406-45-0.
What is the molecular formula of 番茄碱?
The molecular formula of 番茄碱 is C50H83NO21.
What is the molecular weight of 番茄碱?
The molecular weight of 番茄碱 is 1033.55 g/mol.
Where can I buy 番茄碱?
You can request a quote for 番茄碱 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 番茄碱?
Yes, KEHONG BIO provides custom synthesis services for 番茄碱 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.