Pharmakon1600-01500676
3-[(1R,3S,5S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-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, Ouabain octahydrate, Spectrum2_001084, Spectrum3_001097, Spectrum4_001926, Spectrum5_000849, DivK1c_000905, SPECTRUM1500676, KBio1_000905, KBio3_001994, Pharmakon1600-01500676, SDCCGMLS-0066608.P001, IDI1_000905, SBI-0051590.P003, AB00052153_02
| Molecular Formula | C29H44O12 |
|---|---|
| Molecular Weight | 584.28326 g/mol |
| LogP | -1.51 |
| Topological Polar Surface Area | 206.6 Ų |
| Hydrogen Bond Donors | 8 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 4 |
| Exact Mass | 584.28326 |
| Heavy Atoms | 41 |
| Complexity | 1084 |
Chemical Identifiers
| CAS Number | 11018-89-6 |
|---|---|
| SMILES | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3(C4[C@@H](C[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)CO)O)O)O)O |
Product Overview
Pharmakon1600-01500676 (CAS 11018-89-6), with molecular formula C29H44O12 and molecular weight 584.28326 g/mol. IUPAC: 3-[(1R,3S,5S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-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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