(1S,4R,9R,10S,13R,14R)-14-Hydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
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Basic information
- CAS
38602-53-8- Standard SMILES
CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@@]13C[C@@H](CC[C@@H]12)[C@@](O)(CO)C3- InChIKey
MPDUJZZNNBJFAB-NBUFYSGYSA-N- Molecular formula
- C20H32O3
- Average molar mass
- 320.5 g/mol
- Monoisotopic mass
- 320.23514488
Overview
CID 11616742 has been reported in Callicarpa americana and Callicarpa furfuracea with data available.
Names & identifiers
- Preferred name
- (1S,4R,9R,10S,13R,14R)-14-Hydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
- IUPAC
- (1S,4R,9R,10S,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
- English name
- Calliterpenone
- Molecular formula
- C20H32O3
- Molecular weight
- 320.46628
Names & synonyms
(1S,4R,9R,10S,13R,14R)-14-Hydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-oneorb1991785AKOS040734972T12492016,17-Dihydroxy-8alpha,13alpha,16beta-kauran-3-oneCalliterpenone(5α,9α,10β)-16,17-Dihydroxykauran-3-oneKauran-3-one, 16,17-dihydroxy-, (5α,9α,10β)-(5α,9α,10β,16R)-16,17-Dihydroxykaurane-3-one
Database identifiers
- CAS
38602-53-8- PubChem CID
- 11616742
- DTXSID
DTXSID701317302- Nikkaji
- J19.383F
Properties
Computed structural propertiesFilling in
- XLogP
- 3
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 541
Physicochemical properties
- Melting point
- 156 · 156-158 °C
- Boiling point
- 460 · 460.0±40.0 °C(Predicted)
- Density
- 1.15 · 1.15±0.1 g/cm3(Predicted)
- pka
- 14.44 · 14.44±0.60(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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