Tomatine hydrochloride
TL;DR: Tomatine hydrochloride (CAS 17605-83-3) is a chemical compound with molecular formula C50H84ClNO21 and molecular weight 1069.52 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-5-hydroxy-6-(hydroxymethyl)-2-[(4S,7R,8R,9S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride
Also Known As: Tomatine hydrochloride, alpha-Tomatine, hydrochloride, (3beta,5alpha,22beta,25S)-Spirosolan-3-yl-O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-xylopyranosyl-(1-3))-O-beta-D-glucopyranosyl-(1-4)-beta-D-Galactopyranoside hydrochloride, beta-D-Galactopyranoside, (3beta,5alpha,22beta,25S)-spirosolan-3-yl-O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-xylopyranosyl-(1-3))-O-beta-D-glucopyranosyl-(1-4)-, hydrochloride
| Molecular Formula | C50H84ClNO21 |
|---|---|
| Molecular Weight | 1069.52 g/mol |
| LogP | -2.682 |
| Topological Polar Surface Area | 349.0 Ų |
| Hydrogen Bond Donors | 15 |
| Hydrogen Bond Acceptors | 22 |
| Rotatable Bonds | 10 |
| Exact Mass | 1069.5225 |
| Heavy Atoms | 73 |
| Complexity | 1880.0 |
Chemical Identifiers
| CAS Number | 17605-83-3 |
|---|---|
| SMILES | C[C@@H]1[C@H]2[C@H](CC3[C@@]2(CCC4C3CCC5[C@@]4(CCC(C5)[C@@]6([C@@H]([C@H]([C@H]([C@@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)OC11CCC(CN1)C.Cl |
| InChIKey | GBMIDMBWAJHPIS-UQDWSYJXSA-N |
Product Overview
Tomatine hydrochloride (CAS 17605-83-3), with molecular formula C50H84ClNO21 and molecular weight 1069.52 g/mol. IUPAC: (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-5-hydroxy-6-(hydroxymethyl)-2-[(4S,7R,8R,9S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;hydrochloride.
Chemical Property Profile of Tomatine hydrochloride
Property Insights of Tomatine hydrochloride
The XLogP value of -2.682 indicates that Tomatine hydrochloride is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 349.0 Ų indicates high polarity, suggesting Tomatine hydrochloride may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Tomatine hydrochloride has 15 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 Tomatine hydrochloride?
The CAS number of Tomatine hydrochloride is 17605-83-3.
What is the molecular formula of Tomatine hydrochloride?
The molecular formula of Tomatine hydrochloride is C50H84ClNO21.
What is the molecular weight of Tomatine hydrochloride?
The molecular weight of Tomatine hydrochloride is 1069.52 g/mol.
Where can I buy Tomatine hydrochloride?
You can request a quote for Tomatine hydrochloride directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Tomatine hydrochloride?
Yes, KEHONG BIO provides custom synthesis services for Tomatine hydrochloride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.