ent-16S,17-Dihydroxyatisan-3-one
Basic information
- CAS
112523-91-8- Standard SMILES
CC1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@@]13CC[C@H](C[C@H]12)[C@](O)(CO)C3- InChIKey
GFMRAAZMCOCUCY-ALCQSMKISA-N- Molecular formula
- C20H32O3
- Average molar mass
- 320.5 g/mol
- Monoisotopic mass
- 320.23514488
Names & identifiers
- Preferred name
- ent-16S,17-Dihydroxyatisan-3-one
- IUPAC
- (1S,4S,9S,10R,12R,13S)-13-hydroxy-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-6-one
- English name
- Ent-16S,17-dihydroxyatisan-3-one
- Molecular formula
- C20H32O3
- Molecular weight
- 320.47
Names & synonyms
ent-16S,17-Dihydroxyatisan-3-one112523-91-8Atisan-3-one, 16,17-dihydroxy-, (5beta,8alpha,9beta,10alpha,12alpha)-(1S,4S,9S,10R,12R,13S)-13-hydroxy-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-6-one16,17-Dihydroxyatisan-3-oneDTXSID90920829F9285416,17-Dihydroxy-5beta,8alpha,9beta,10alpha-atisan-3-oneAtisan-3-one, 16,17-dihydroxy-, (5.beta.,8.alpha.,9.beta.,10.alpha.,12.alpha.)-ent-16α,17-Dihydroxyatisan-3-oneAids002921Aids-002921
Show more names
ent-16alpha,17-Dihydroxyatisan-3-oneAtisan-3-one, 16,17-dihydroxy-, (5β,8α,9β,10α,12α)-(5beta,8alpha,9beta,10alpha,12alpha)-16,17-Dihydroxyatisan-3-one
Database identifiers
- CAS
112523-91-8- PubChem CID
- 453152
- DTXSID
DTXSID90920829
Properties
Computed structural properties
- 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
- 174 · 174-175℃
- Boiling point
- 180 · 180-185 °C(Press: 15 Torr)
- Density
- 0.9763 g/cm3 · 0.9763 g/cm3 (15℃)
- refractive index
- 1.5311 · 1.5311 (589.3 nm 20℃)
- pka
- 14.29 · 14.29±0.60(Predicted)
Chemistry & industry
Applications
Usesent-16α,17-Dihydroxyatisan-3-one is a Diterpenoids product that can be isolated from the herbs of Euphorbia Antiquorum.[1].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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