Basic information
- CAS
10116-22-0- Standard SMILES
CC(=O)[C@@]1(C)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@@]21C- InChIKey
JWAHBTQSSMYISL-MHTWAQMVSA-N- Molecular formula
- C21H28O2
- Average molar mass
- 312.4 g/mol
- Monoisotopic mass
- 312.20893013
Overview
Demegestone is a 20-oxo steroid.
Names & identifiers
- Preferred name
- Demegestone
- IUPAC
- (8S,13S,14S,17S)-17-acetyl-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
- English name
- demegestone
- Molecular formula
- C21H28O2
- Molecular weight
- 312.45
Names & synonyms
Demegestone10116-22-0DemegestonaDemegestonumR 24536E89AM91SZNSC-118189DTXSID20878581R-2453RefChem:131713G03DB05DTXCID501016625
Show more names
R2453R-2459RU 2453Dimegestone
17 alpha-methyl-19-norprogesterone17 alpha-methyl-19-demethylpregna-4,9-diene-3,20-dione(1S,3aS,3bS,11aS)-1-acetyl-1,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,10H,11H,11aH-cyclopenta(a)phenanthren-7-one233-320-6Lutionex17-Methyl-19-norpregna-4,9-diene-3,20-dione19-Norpregna-4,9-diene-3,20-dione, 17-methyl-(8S,13S,14S,17S)-17-acetyl-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
Database identifiers
- CAS
10116-22-0- PubChem CID
- 93057
- DTXSID
DTXSID20878581- ChEMBL
CHEMBL2104231- ChEBI
CHEBI:135339- UNII
- 6E89AM91SZ
- EC Number
- 233-320-6
- Nikkaji
- J8.981H
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 653
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
LogP4.34
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 106 ° · 106°
- alpha
- -275 ° · D -275° (c = 0.5 in ethanol)
- FDA UNII
- 6 E89AM91SZ · 6E89AM91SZ
- ATC code
- 3 DB05 · G03DB05
Chemistry & industry
Pharmacology
ATC Code
G - Genito urinary system and sex hormones
QG - Genito urinary system and sex hormones
Upstream & downstream products
Upstream raw materials
Suppliers5 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
Additional notes
DefinitionChEBI: Demegestone is a 20-oxo steroid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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