17-Hydroxy-19-nor-17-alpha-pregn-4-en-20-yn-3-one 1-adamantanecarboxylate (ester) oxime
Basic information
- CAS
26698-66-8- Standard SMILES
C#C[C@]1(OC(=O)C23CC4CC(CC(C4)C2)C3)CC[C@H]2[C@@H]3CCC4=CC(=NO)CC[C@@H]4[C@H]3CC[C@@]21C- InChIKey
GWXUKFSMEODGEU-PAHHDAKDSA-N- Molecular formula
- C31H41NO3
- Average molar mass
- 475.7 g/mol
- Monoisotopic mass
- 475.30864417
Names & identifiers
- Preferred name
- 17-Hydroxy-19-nor-17-alpha-pregn-4-en-20-yn-3-one 1-adamantanecarboxylate (ester) oxime
- IUPAC
- [(8R,9S,10R,13S,14S,17R)-17-ethynyl-3-hydroxyimino-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] adamantane-1-carboxylate
- English name
- (17R)-3-(Hydroxyimino)-19-norpregn-4-en-20-yn-17-ol 17-(1-adamantanecarboxylate)
- Molecular formula
- C31H41NO3
- Molecular weight
- 475.66
Names & synonyms
26698-66-817-Hydroxy-19-nor-17-alpha-pregn-4-en-20-yn-3-one 1-adamantanecarboxylate (ester) oxime1-Adamantanecarboxylic acid, ester with 17-hydroxy-19-nor-17alpha-pregn-4-en-20-yn-3-one oxime19-Nor-17-alpha-pregn-4-en-20-yn-3-one, 17-hydroxy-, 1-adamantanecarboxylate (ester), oxime19-Norpregn-4-en-20-yn-3-one, 17-((tricyclo(3.3.1.13,7)dec-1-ylcarbonyl)oxy)-, oxime, (17alpha)-(17R)-3-(Hydroxyimino)-19-norpregn-4-en-20-yn-17-ol 17-(1-adamantanecarboxylate)19-Norpregn-4-en-20-yn-3-one, 17-[(tricyclo[3.3.1.13,7]dec-1-ylcarbonyl)oxy]-, oxime, (17α)- (9CI)
Database identifiers
- CAS
26698-66-8- PubChem CID
- 64246
Properties
Computed structural properties
- XLogP
- 6.4
- Topological polar surface area
- 58.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 1,010
Physicochemical properties
- Boiling point
- 597.8 · 597.8±50.0 °C(Predicted)
- Density
- 1.35 · 1.35±0.1 g/cm3(Predicted)
- pka
- 12.2 · 12.20±0.60(Predicted)
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Compound notes
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