Neotomatine
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 | 1063.5563 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 |
| Monoisotopic 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 1063.5563 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.