Basic information
- CAS
1961-77-9- Standard SMILES
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C- InChIKey
VUHJZBBCZGVNDZ-TTYLFXKOSA-N- Molecular formula
- C21H27ClO3
- Average molar mass
- 362.9 g/mol
- Monoisotopic mass
- 362.1648724
Overview
See also: Chlormadinone Acetate (active moiety of).
Names & identifiers
- Preferred name
- Chlormadinone
- IUPAC
- (8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
- English name
- CHLORMADINON
- Molecular formula
- C21H27ClO3
- Molecular weight
- 362.89
Names & synonyms
Chlormadinone1961-77-9ChlormadinonumClormadinonaClormadinoneDTXSID3022796SDS4N642GGDTXCID70279617-(HYDROXY)-6-CHLOROPREGNA-4,6-DIENE-3,20-DIONEPREGNA-4,6-DIENE-3,20-DIONE, 17-(HYDROXY)-6-CHLORO-RefChem:575661G03DB06
Show more names
CHLORMADINON USP/EP/BPChlormadinone (free base)Chlormadinone in AcetonitrileChlormadinone Solution, 100ppmChlormadinone Acetate EP Imp JChlormadinone Acetate EP Impurity JChlormadinone 100 μg/mL in Acetonitrile6-Chloro-6-dehydro-17- hydroxyprogesterone6-Chloro-6-dehydro-17-α-hydroxyprogesterone
6-CHLORO-6-DEHYDRO-17ALPHA-HYROXYPROGESTERONE(1S,2R,10R,11S,14R,15S)-14-acetyl-8-chloro-14-hydroxy-2,15-dimethyltetracyclo(8.7.0.02,?.011,1?)heptadeca-6,8-dien-5-one217-802-3Chlormadinon6-Chloro-17-hydroxypregna-4,6-diene-3,20-dione(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-oneChlormadinone (INN)NCGC00181768-01
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 723
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 213 °C · 213°C
- Boiling point
- 478.95 °C · 478.95°C (rough estimate)
- Density
- 1.0559 · 1.0559 (rough estimate)
- refractive index
- 1.4585 · 1.4585 (estimate)
- pka
- 12.87 · 12.87±0.70(Predicted)
- FDA UNII
- 4 N642GG · SDS4N642GG
- EPA Substance Registry System
- Chlormadinone (1961-77-9)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Other Safety InformationIMAP assessments - Pregna-4,6-diene-3,20-dione, 6-chloro-17-hydroxy-: Environment tier I assessment
Toxicology
Drug Induced Liver Injury
Drug-Induced Liver Injury Severity and Toxicity (DILIst)
Chlormadinone
DILI Positive
DOI:10.1016/j.drudis.2019.09.022
Chemistry & industry
Pharmacology
ATC Code
G03AA15
G - Genito urinary system and sex hormones
QG - Genito urinary system and sex hormones
MeSH Pharmacological Classification
Compounds which inhibit or antagonize the biosynthesis or actions of androgens.
Oral contraceptives which owe their effectiveness to hormonal preparations.
Oral contraceptives which owe their effectiveness to synthetic preparations.
Applications
UsesIt has been used in combinations as an oral contraceptive.
UsesCHLORMADINON has been used in combinations as an oral contraceptive.
Upstream & downstream products
Upstream raw materials
Suppliers40 total
上海策嵘生物科技有限公司[email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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