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162462-69-3 molecular structure
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(1S,2R,8R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-8-(2H3)methyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

ChemBase ID: 172601
Molecular Formular: C22H32O3
Molecular Mass: 344.48768
Monoisotopic Mass: 344.23514488
SMILES and InChIs

SMILES:
[C@@]12(C(=CC(=O)CC2)[C@@H](C[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@]1(C(=O)C)O)C)C)C
Canonical SMILES:
O=C1CC[C@]2(C(=C1)[C@H](C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C
InChI:
InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16-,17+,18+,20-,21+,22+/m1/s1
InChIKey:
FRQMUZJSZHZSGN-RKIXBIESSA-N

Cite this record

CBID:172601 http://www.chembase.cn/molecule-172601.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,8R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-8-(2H3)methyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
IUPAC Traditional name
(1S,2R,8R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-8-(2H3)methyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
Synonyms
6α-17-Hydroxy-6-(methyl-d3)-pregn-4-ene-3,20-dione
17α-Hydroxy-6α-methyl-d3)-progesterone
17-Hydroxy-6α-(methyl-d3)pregn-4-ene-3,20-dione
NSC 27408-d3
Medroxy Progesterone-d3
CAS Number
162462-69-3
PubChem SID
164228511
PubChem CID
71749933

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M203552 external link Add to cart
PubChem 71749933 external link
Data Source Data ID Price
TRC
M203552 external link Add to cart Please log in.
Data Source Data ID
PubChem 71749933 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.699646  H Acceptors
H Donor LogD (pH = 5.5) 3.6881983 
LogD (pH = 7.4) 3.6881962  Log P 3.6881983 
Molar Refractivity 98.6539 cm3 Polarizability 38.85521 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
Dichloromethane expand Show data source
Ether expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
204-206°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M203552 external link
Labelled Medroxyprogesterone, an orally active progestogen used in hormone replacement therepy (HRT), in the past has been used as a component of oral contraceptives.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Pan, Q., et al.: Mol. Hum. Reprod., 13, 797 (2007)
  • • Matsson, P., et al.: J. Pharmacol. Exp. Ther., 323, 19 (2007)
  • • Jukosky, J.A., et al.: Bull. Environ. Contam. Toxicol., 81, 230 (2007)
  • • Cherkasov, A., et al.: J. Med. Chem., 51, 2047 (2007)
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PATENTS

PATENTS

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INTERNET

INTERNET

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