Basic information
- CAS
4189-91-7- Standard SMILES
CC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)[C@@H](OC(C)=O)[C@H]5O[C@]54C3CC[C@]2(O)C1- InChIKey
OASAOOVBBYOWMZ-PPGSBRBXSA-N- Molecular formula
- C28H36O8
- Average molar mass
- 500.6 g/mol
- Monoisotopic mass
- 500.2410181
Names & identifiers
- Preferred name
- 3,16-Bis(acetyloxy)-5-hydroxy-14,15-epoxybufa-20,22-dienolide
- IUPAC
- [(2S,4R,5R,6R,7R,11R,14S,16S)-5-acetyloxy-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] acetate
- English name
- 3β,16β-Bis(acetyloxy)-14,15β-epoxy-5-hydroxy-5β-bufa-20,22-dienolide
- Molecular formula
- C28H36O8
- Molecular weight
- 500.59
Names & synonyms
4189-91-7DTXSID009620383,16-Bis(acetyloxy)-5-hydroxy-14,15-epoxybufa-20,22-dienolideRefChem:1065498DTXCID401389851Acetyl cinobufotalinCinobufotalin, acetyl-BRN 007015814,15-beta-Epoxy-3-beta,5,16-beta-trihydroxy-5-beta-bufa-20,22-dienolide 3,16-diacetateBUFA-20,22-DIENOLIDE, 14,15-EPOXY-3,5,16-TRIHYDROXY-, 3,16-DIACETATE4-19-00-03010 (Beilstein Handbook Reference)(8xi,9xi)-3beta,16beta-Bis(acetyloxy)-5-hydroxy-5beta,15beta-14,15-epoxybufa-20,22-dienolide
Show more names
Cinobufotalin Impurity 63β,16β-Bis(acetyloxy)-14,15β-epoxy-5-hydroxy-5β-bufa-20,22-dienolideBufa-20,22-dienolide, 3,16-bis(acetyloxy)-14,15-epoxy-5-hydroxy-, (3β,5β,15β,16β)-
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 1,080
Physicochemical properties
- Boiling point
- 623.4 · 623.4±55.0 °C(Predicted)
- Density
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- pka
- 14.49 · 14.49±0.70(Predicted)
Chemistry & industry
Suppliers1 total
湖北扬信医药科技有限公司0714-3999001 19171453112 · [email protected]
Related reactions
0 records
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Compound notes
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