AC1L4IJ5
(1R,2S,4S,5'R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
Also Known As: 12-Oxospirostan-3-yl 6-O-hexopyranosylhexopyranoside|Spirostan-12-one, 3-((6-O-alpha-D-glucopyranosyl-alpha-D-glucopyranosyl)oxy)-, (3beta,5alpha,25R)-|(22xi,25R)-12-Oxo-5alpha-spirostan-3beta-yl 6-O-alpha-D-glucopyranosyl-alpha-D-glucopyranoside
| Molecular Formula | C39H62O14 |
|---|---|
| Molecular Weight | 754.41394 g/mol |
| LogP | 1.1 |
| Topological Polar Surface Area | 214.0 Ų |
| Hydrogen Bond Donors | 7 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 6 |
| Exact Mass | 754.41394 |
| Monoisotopic Mass | 754.41394 |
| Heavy Atoms | 53 |
| Complexity | 1350.0 |
Chemical Identifiers
| CAS Number | 80938-28-9 |
|---|---|
| SMILES | C[C@@H]1CCC2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C)C)C)OC1 |
| InChIKey | YLQVZRWEQWTANG-VCOJIZEOSA-N |
Product Overview
AC1L4IJ5 (CAS 80938-28-9), with molecular formula C39H62O14 and molecular weight 754.41394 g/mol. IUPAC: (1R,2S,4S,5'R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one.