beta-Solamarine
2-[4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Also Known As: beta-Solamarine|.beta.-Solamarine|SOLAMARIN, BETA|KST-1A4297|(3|A,25s)-spirosol-5-en-3-yl 6-deoxyhexopyranosyl-(1->2)-[6-deoxyhexopyranosyl-(1->4)]hexopyranoside
| Molecular Formula | C45H73NO15 |
|---|---|
| Molecular Weight | 867.49805 g/mol |
| LogP | 1.1 |
| Topological Polar Surface Area | 238.0 Ų |
| Hydrogen Bond Donors | 9 |
| Hydrogen Bond Acceptors | 16 |
| Rotatable Bonds | 7 |
| Exact Mass | 867.49805 |
| Monoisotopic Mass | 867.49805 |
| Heavy Atoms | 61 |
| Complexity | 1610.0 |
Chemical Identifiers
| CAS Number | 36934-28-8 |
|---|---|
| SMILES | C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)NC1 |
| InChIKey | MBWUSSKCCUMJHO-GZRKDDAFSA-N |
Product Overview
beta-Solamarine (CAS 36934-28-8), with molecular formula C45H73NO15 and molecular weight 867.49805 g/mol. IUPAC: 2-[4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.
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