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302-22-7 molecular structure
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14-acetyl-8-chloro-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl acetate

ChemBase ID: 126515
Molecular Formular: C23H31ClO4
Molecular Mass: 406.94284
Monoisotopic Mass: 406.19108715
SMILES and InChIs

SMILES:
CC(=O)C1(CCC2C1(CCC1C2CC(C2=CC(=O)CCC12C)Cl)C)OC(=O)C
Canonical SMILES:
O=C1CCC2(C(=C1)C(Cl)CC1C2CCC2(C1CCC2(OC(=O)C)C(=O)C)C)C
InChI:
InChI=1S/C23H31ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11,16-18,20H,5-10,12H2,1-4H3
InChIKey:
DCVGANSDLNPXGO-UHFFFAOYSA-N

Cite this record

CBID:126515 http://www.chembase.cn/molecule-126515.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
14-acetyl-8-chloro-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl acetate
IUPAC Traditional name
14-acetyl-8-chloro-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl acetate
Synonyms
Chlormadinone acetate
CAS Number
302-22-7
PubChem SID
162220848
PubChem CID
3477050
9324
ATC CODE
G03DB06
Chemspider ID
23089253
Wikipedia Title
Chlormadinone_acetate

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.157812  H Acceptors
H Donor LogD (pH = 5.5) 3.9660854 
LogD (pH = 7.4) 3.9660854  Log P 3.9660854 
Molar Refractivity 107.8233 cm3 Polarizability 42.691822 Å3
Polar Surface Area 60.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
Admin Routes
Oral expand Show data source
Half Life
34-38 hours expand Show data source
Legal Status
Rx-only expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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