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1961-77-9 molecular structure
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(1S,2R,10R,11S,14R,15S)-14-acetyl-8-chloro-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-6,8-dien-5-one

ChemBase ID: 126516
Molecular Formular: C21H27ClO3
Molecular Mass: 362.89028
Monoisotopic Mass: 362.1648724
SMILES and InChIs

SMILES:
O=C1C=C2C(=C[C@@H]3[C@H](CC[C@@]4([C@@](O)(C(=O)C)CC[C@@H]34)C)[C@@]2(C)CC1)Cl
Canonical SMILES:
O=C1CC[C@]2(C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)Cl)C
InChI:
InChI=1S/C21H27ClO3/c1-12(23)21(25)9-6-16-14-11-18(22)17-10-13(24)4-7-19(17,2)15(14)5-8-20(16,21)3/h10-11,14-16,25H,4-9H2,1-3H3/t14-,15+,16+,19-,20+,21+/m1/s1
InChIKey:
VUHJZBBCZGVNDZ-TTYLFXKOSA-N

Cite this record

CBID:126516 http://www.chembase.cn/molecule-126516.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,10R,11S,14R,15S)-14-acetyl-8-chloro-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-6,8-dien-5-one
IUPAC Traditional name
chlormadinone
Synonyms
6-Chloro-17-hydroxypregna-4,6-diene-3,20-dione
6-Chloro-6-dehydro-17-hydroxyprogesterone
6-Chloro-6-dehydro-17-α-hydroxyprogesterone
Chlormadinon
Chlormadinone
CAS Number
1961-77-9
PubChem SID
162220849
PubChem CID
5284533
ATC CODE
G03DB06
Chemspider ID
4447590
Wikipedia Title
Chlormadinone

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
TRC
C343490 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.6991005  H Acceptors
H Donor LogD (pH = 5.5) 3.2760208 
LogD (pH = 7.4) 3.2760186  Log P 3.2760208 
Molar Refractivity 99.9381 cm3 Polarizability 38.613174 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dioxane expand Show data source
Methanol expand Show data source
Apperance
Off-White to Pale Yellow Solid expand Show data source
Melting Point
196-199°C (dec.) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia TRC TRC
Toronto Research Chemicals - C343490 external link
It has been used in combinations as an oral contraceptive.

REFERENCES

REFERENCES

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  • • Brennan, D.M., et al.: Acta Endocrinol., 44, 367 (1963)
  • • Honma., s., et al.: Chem Pharm. Bull., 25 2019 (1963)
  • • Usui, T., et al.: Acta Urol. Jpn., 27, 327 (1963)
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PATENTS

PATENTS

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INTERNET

INTERNET

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