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(1S,2R,10S,11S,14S,15S,17S)-17-hydroxy-14-[2-hydroxy(2H2)acetyl]-2,15-dimethyl(4,4,6,8,8,14-2H6)tetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
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ChemBase ID:
164966
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Molecular Formular:
C21H30O4
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Molecular Mass:
346.4605
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Monoisotopic Mass:
346.21440944
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SMILES and InChIs
SMILES:
C1C(=O)C=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](C[C@@H]1O)([C@H](CC2)C(=O)CO)C)C
Canonical SMILES:
OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
InChI:
InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1
InChIKey:
OMFXVFTZEKFJBZ-HJTSIMOOSA-N
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Cite this record
CBID:164966 http://www.chembase.cn/molecule-164966.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2R,10S,11S,14S,15S,17S)-17-hydroxy-14-[2-hydroxy(2H2)acetyl]-2,15-dimethyl(4,4,6,8,8,14-2H6)tetracyclo[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,10S,11S,14S,15S,17S)-17-hydroxy-14-[2-hydroxy(2H2)acetyl]-2,15-dimethyl(4,4,6,8,8,14-2H6)tetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
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Synonyms
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(11β)-11,21-Dihydroxy-pregn-4-ene-3,20-dione-d8
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11,21-Dihydroxyprogesterone-d8
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17-Deoxycortisol-d8
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4-Pregnene-11β,21-diol-3,20-dione-d8
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Corticosteron-d8
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Kendall's compound B-d8
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NSC 9705-d8
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Corticosterone-d8 (Major)
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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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13.864721
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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2.0225918
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LogD (pH = 7.4)
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2.0225914
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Log P
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2.0225916
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Molar Refractivity
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96.0 cm3
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Polarizability
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37.642807 Å3
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Polar Surface Area
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74.6 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
Toronto Research Chemicals -
C695702
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Labelled Corticosterone (C695700). Glucocorticoid; an intermediate in the biosynthesis of aldosterone, isolated from the adrenal cortex. |
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Schmidt, M., et al.: Endocrinol., 150, 2709 (2009)
- • Bailey, M., et al.: J. Immunol., 182, 7888 (2009)
- • Brunton, P., et al.: J. Neurosci., 29, 6449 (2009)
- • Pruett, S., et al.: Toxicol. Sci., 109, 265 (2009)
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PATENTS
PATENTS
PubChem Patent
Google Patent