Shikoccidin
Basic information
- CAS
73211-10-6- Standard SMILES
C=C1C(=O)C23C(O)CC4C(C)(C)[C@@H](OC(C)=O)CCC4(C)[C@]2(O)CCC1[C@@H]3O- InChIKey
GUPYZKQZOPXFIL-AQSLVYABSA-N- Molecular formula
- C22H32O6
- Average molar mass
- 392.5 g/mol
- Monoisotopic mass
- 392.21988874
Names & identifiers
- Preferred name
- Shikoccidin
- IUPAC
- [(6S,10R,16S)-2,10,16-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
- English name
- (14R)-3β-Acetoxy-7α,9,14-trihydroxykaur-16-en-15-one
- Molecular formula
- C22H32O6
- Molecular weight
- 392.49
Names & synonyms
Shikoccidin73211-10-6NSC607641DTXSID40712812NSC-607641(14R)-3beta-Acetoxy-7alpha,9,14-trihydroxykaur-16-en-15-oneKaur-16-en-15-one,9,14-trihydroxy-, (3.beta.,7.alpha.,14R)-(3beta,5xi,9beta,10xi,14S)-7,9,14-Trihydroxy-15-oxokaur-16-en-3-yl acetate(5xi,14S)-7,9,14-Trihydroxy-15-oxo-9beta,10xi-kaur-16-en-3beta-yl acetate(14R)-3β-Acetoxy-7α,9,14-trihydroxykaur-16-en-15-oneKaur-16-en-15-one, 3-(acetyloxy)-7,9,14-trihydroxy-, (3β,7α,14R)- (9CI)
Database identifiers
- CAS
73211-10-6- PubChem CID
- 54599671
- DTXSID
DTXSID40712812
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 758
Physicochemical properties
- Boiling point
- 550.6 · 550.6±50.0 °C(Predicted)
- Density
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- pka
- 12.76 · 12.76±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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