3-[(6-Deoxyhexopyranosyl)oxy]-5,14-dihydroxy-19-oxobufa-20,22-dienolide
Basic information
- CAS
20300-44-1- Standard SMILES
CC1O[C@H](O[C@H]2CC[C@]3(C=O)C4CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]5(O)C4CC[C@]3(O)C2)C(O)C(O)[C@@H]1O- InChIKey
HNNFRQFXBWSJBX-YWRJWMALSA-N- Molecular formula
- C30H42O10
- Average molar mass
- 562.6 g/mol
- Monoisotopic mass
- 562.27779753
Names & identifiers
- Preferred name
- 3-[(6-Deoxyhexopyranosyl)oxy]-5,14-dihydroxy-19-oxobufa-20,22-dienolide
- IUPAC
- (3S,5S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-[(2S,5S)-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]phenanthrene-10-carbaldehyde
- English name
- 3β-(α-L-Rhamnopyranosyloxy)-5,14-dihydroxy-19-oxo-5β-bufa-20,22-dienolide
- Molecular formula
- C30H42O10
- Molecular weight
- 562.66
Names & synonyms
SCHEMBL29939469DTXSID109424423-[(6-Deoxyhexopyranosyl)oxy]-5,14-dihydroxy-19-oxobufa-20,22-dienolide3beta-(alpha-L-Rhamnopyranosyloxy)-5,14-dihydroxy-19-oxo-5beta-bufa-20,22-dienolide(8xi,9xi)-3beta-[(6-Deoxy-alpha-D-glycero-hexopyranosyl)oxy]-5,14-dihydroxy-19-oxo-5beta-bufa-20,22-dienolideDeglucohellebrinDesglucohellebrin3β-(α-L-Rhamnopyranosyloxy)-5,14-dihydroxy-19-oxo-5β-bufa-20,22-dienolide3β-[(6-Deoxy-α-L-mannopyranosyl)oxy]-5,14-dihydroxy-19-oxo-5β-bufa-20,22-dienolideBufa-20,22-dienolide, 3-[(6-deoxy-α-L-mannopyranosyl)oxy]-5,14-dihydroxy-19-oxo-, (3β,5β)-
Database identifiers
- CAS
20300-44-1- PubChem CID
- 30097
- DTXSID
DTXSID10942442
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 163 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 4
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 1,110
Physicochemical properties
- Melting point
- 238 · 238-250 °C
- Boiling point
- 761.9 · 761.9±60.0 °C(Predicted)
- Density
- 1.41 · 1.41±0.1 g/cm3(Predicted)
- pka
- 13.04 · 13.04±0.70(Predicted)
Chemistry & industry
Applications
UsesDeglucohellebrin is a natural product[1].
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…