Neotomatine
TL;DR: Neotomatine (CAS 85547-35-9) is a chemical compound with molecular formula C51H85NO22 and molecular weight 1063.56 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
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)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Also Known As: Neotomatine, Sisunine, Tomatidine O-3-beta-commertetraoside, beta-D-Galactopyranoside, (3beta,5alpha,22beta,25S)-spirosolan-3-yl O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-O-beta-D-glucopyranosyl-(1-4)-, Spirosolan-3-yl hexopyranosyl-(1->2)-[hexopyranosyl-(1->3)]hexopyranosyl-(1->4)hexopyranoside
| Molecular Formula | C51H85NO22 |
|---|---|
| Molecular Weight | 1063.56 g/mol |
| LogP | -0.7 |
| Topological Polar Surface Area | 358.0 Ų |
| Hydrogen Bond Donors | 14 |
| Hydrogen Bond Acceptors | 23 |
| Rotatable Bonds | 12 |
| Exact Mass | 1063.5563 |
| Heavy Atoms | 74 |
| Complexity | 1900.0 |
Chemical Identifiers
| CAS Number | 85547-35-9 |
|---|---|
| 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(C(O9)CO)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)NC1 |
| InChIKey | QEZIZZSOADJKHZ-UHFFFAOYSA-N |
Product Overview
Neotomatine (CAS 85547-35-9), with molecular formula C51H85NO22 and molecular weight 1063.56 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)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
Chemical Property Profile of Neotomatine
Property Insights of Neotomatine
The XLogP value of -0.7 indicates that Neotomatine is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 358.0 Ų indicates high polarity, suggesting Neotomatine may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Neotomatine 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 Neotomatine?
The CAS number of Neotomatine is 85547-35-9.
What is the molecular formula of Neotomatine?
The molecular formula of Neotomatine is C51H85NO22.
What is the molecular weight of Neotomatine?
The molecular weight of Neotomatine is 1063.56 g/mol.
Where can I buy Neotomatine?
You can request a quote for Neotomatine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Neotomatine?
Yes, KEHONG BIO provides custom synthesis services for Neotomatine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.