Ouabain acetonide
3-[(1R,3S,5S,10R,11R,13R,14S,17R)-3-[[(3aR,6S)-7-hydroxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Also Known As: Ouabain acetonide|O-Isopropylidene ouabain|Mono-O-isopropylidene ouabain|RefChem:367056|BRN 1416265|5-beta-Card-20(22)-enolide, 3-beta-((6-deoxy-3,4-O-isopropylidene-alpha-L-mannopyranosyl)oxy)-1-beta,5,11-alpha,14,19-pentahydroxy-|(8xi,9xi)-3beta-{[6-Deoxy-3,4-O-(1-methylethylidene)-alpha-D-glycero-hexopyranosyl]oxy}-1beta,5,11alpha,14,19-pentahydroxy-5beta-card-20(22)-enolide|3-{[6-Deoxy-3,4-O-(1-methylethylidene)hexopyranosyl]oxy}-1,5,11,14,19-pentahydroxycard-20(22)-enolide
| Molecular Formula | C32H48O12 |
|---|---|
| Molecular Weight | 624.3146 g/mol |
| LogP | 0.28 |
| Topological Polar Surface Area | 184.6 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 4 |
| Exact Mass | 624.3146 |
| Heavy Atoms | 44 |
| Complexity | 1207.6 |
Chemical Identifiers
| CAS Number | 27799-55-9 |
|---|---|
| SMILES | CC1[C@@H]2C(C([C@H](O1)O[C@H]3C[C@H]([C@@]4(C5[C@@H](C[C@@]6([C@H](CC[C@@]6(C5CC[C@@]4(C3)O)O)C7=CC(=O)OC7)C)O)CO)O)O)OC(O2)(C)C |
Product Overview
Ouabain acetonide (CAS 27799-55-9), with molecular formula C32H48O12 and molecular weight 624.3146 g/mol. IUPAC: 3-[(1R,3S,5S,10R,11R,13R,14S,17R)-3-[[(3aR,6S)-7-hydroxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.
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