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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
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ChemBase ID:
172601
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Molecular Formular:
C22H32O3
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Molecular Mass:
344.48768
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Monoisotopic Mass:
344.23514488
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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
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Cite this record
CBID:172601 http://www.chembase.cn/molecule-172601.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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6α-17-Hydroxy-6-(methyl-d3)-pregn-4-ene-3,20-dione
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17α-Hydroxy-6α-methyl-d3)-progesterone
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17-Hydroxy-6α-(methyl-d3)pregn-4-ene-3,20-dione
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NSC 27408-d3
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Medroxy Progesterone-d3
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.699646
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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3.6881983
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LogD (pH = 7.4)
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3.6881962
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Log P
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3.6881983
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Molar Refractivity
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98.6539 cm3
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Polarizability
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38.85521 Å3
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Polar Surface Area
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54.37 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
Toronto Research Chemicals -
M203552
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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
PubMed
Google 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
PubChem Patent
Google Patent