Daemet-17,3-OL
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Basic information
- CAS
74178-54-4- Standard SMILES
C#CC1(O)CCC2C3C(CC[C@@]21C)c1c(cc(OC(C)=O)cc1C(C)=O)C[C@H]3C- InChIKey
IVBUDCKHPHDZSA-ULLMVNOGSA-N- Molecular formula
- C25H30O4
- Average molar mass
- 394.5 g/mol
- Monoisotopic mass
- 394.21440943
Names & identifiers
- Preferred name
- Daemet-17,3-OL
- IUPAC
- [(7R,13S)-1-acetyl-17-ethynyl-17-hydroxy-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
- English name
- 1,3-diacetyl-17 alpha-ethinyl-7 alpha-methyl-1,3,5(10)estratriene-17,3-ol
- Molecular formula
- C25H30O4
- Molecular weight
- 394.51
Names & synonyms
74178-54-4Daemet-17,3-OLDTXSID009956491,3-Diacetyl-17alpha-ethinyl-7alpha-methyl-1,3,5(10)estratriene-17,3-ol1-Acetyl-17-hydroxy-7-methyl-19-norpregna-1(10),2,4-trien-20-yn-3-yl acetate(8xi,9xi,14xi,17xi)-1-Acetyl-17-hydroxy-7alpha-methyl-19-norpregna-1(10),2,4-trien-20-yn-3-yl acetateEthanone, 1-((7alpha,17alpha)-3-(acetyloxy)-17-hydroxy-7-methyl-19-norpregna-1,3,5(10)-trien-20-yn-1-yl)-1,3-diacetyl-17 alpha-ethinyl-7 alpha-methyl-1,3,5(10)estratriene-17,3-olEthanone, 1-[(7α,17α)-3-(acetyloxy)-17-hydroxy-7-methyl-19-norpregna-1,3,5(10)-trien-20-yn-1-yl]- (9CI)
Database identifiers
- CAS
74178-54-4- PubChem CID
- 189807
- DTXSID
DTXSID00995649
Properties
Computed structural propertiesFilling in
- XLogP
- 3.9
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 749
Physicochemical properties
- Boiling point
- 534.1 · 534.1±50.0 °C(Predicted)
- Density
- 1.2 · 1.20±0.1 g/cm3(Predicted)
- pka
- 13.09 · 13.09±0.60(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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