Calotropagenin, anhydro-
Basic information
- CAS
102107-27-7- Standard SMILES
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)[C@H](O)C[C@@]43C=O)C1=CC[C@@H]2C1=CC(=O)OC1- InChIKey
GZDIWNMFMGOTIH-SXMSJDHHSA-N- Molecular formula
- C23H30O5
- Average molar mass
- 386.5 g/mol
- Monoisotopic mass
- 386.20932405
Names & identifiers
- Preferred name
- Calotropagenin, anhydro-
- IUPAC
- (2R,3R,5S,8R,9S,10R,13R,17S)-2,3-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Names & synonyms
AnhydrocalotropageninCalotropagenin, anhydro-102107-27-7DTXSID70144642Carda-14,20(22)-dienolide, 2,3-dihydroxy-19-oxo-, (2-alpha,3-beta,5-alpha)-RefChem:331605DTXCID0067133Carda-14,20(22)-dienolide, 2,3-dihydroxy-19-oxo-, (2-alpha,3-beta,5-alpha)-(9CI)2alpha,3beta-Dihydroxy-19-oxo-5alpha-carda-14,20(22)-dienolide
Database identifiers
- CAS
102107-27-7- PubChem CID
- 3064397
- DTXSID
DTXSID70144642
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 83.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 769
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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