Basic information
- CAS
1179-87-9- Standard SMILES
CC(=O)[C@@]12OC(C)(c3ccccc3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C- InChIKey
AHBKIEXBQNRDNL-BXXPAUNWSA-N- Molecular formula
- C29H36O4
- Average molar mass
- 448.6 g/mol
- Monoisotopic mass
- 448.26135963
Overview
16alpha,17alpha-dihydroxyprogesterone acetophenide is a 20-oxo steroid that is the cyclic ketal resulting from the formal condensation of the hydroxy groups of algestone with acetophenone. It is a 20-oxo steroid, a 3-oxo-Delta(4) steroid and a cyclic ketal. It is functionally related to an algestone.
Names & identifiers
- Preferred name
- (16alpha)-16,17-((1-Phenylethylidene)bis(oxy))pregn-4-ene-3,20-dione
- IUPAC
- (1R,2S,4R,8S,9S,12S,13R)-8-acetyl-6,9,13-trimethyl-6-phenyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
- English name
- 16-alpha,17-dihydroxy-alpha-methylbenzylidenedioxyprogesterone
- Molecular formula
- C29H36O4
- Molecular weight
- 448.59
Names & synonyms
1179-87-916alpha,17alpha-Dihydroxyprogesterone acetophenide16alpha,17alpha-DihydroxyprogesteroneacetophenideT379IG5RV1NSC-67831NSC-68280CHEBI:34168DTXSID40101706816alpha,17-(1-phenylethane-1,1-diyldioxy)pregn-4-ene-3,20-dionePregn-4-ene-3,20-dione, 16,17-((1-phenylethylidene)bis(oxy))-, (16alpha)-RefChem:1049354DTXCID801475266
Show more names
Pregn-4-ene-3,20-dione, 16,17-[(1-phenylethylidene)bis(oxy)]-, (16α)-
(16alpha)-16,17-((1-Phenylethylidene)bis(oxy))pregn-4-ene-3,20-dione214-649-4BovitrolDroxone Isomer I16-alpha,17-Dihydroxy-alpha-methylbenzylidenedioxyprogesterone(1R,2S,4R,8S,9S,12S,13R)-8-acetyl-6,9,13-trimethyl-6-phenyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one16.alpha.,17-Dihydroxyprogesterone acetophenide16.alpha.,17.alpha.-Dihydroxyprogesterone acetophenonide
Database identifiers
- CAS
1179-87-9
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 901
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 146 · 146-150 °C
- Boiling point
- 579 · 579.0±50.0 °C(Predicted)
- Density
- 1.19 · 1.19±0.1 g/cm3(Predicted)
- FDA UNII
- 379 IG5RV1 · T379IG5RV1
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: A 20-oxo steroid that is the cyclic ketal resulting from the formal condensation of the hydroxy groups of algestone with acetophenone.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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