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(1S,2S,5R,7R,10S,11S,14R,15S)-5,14-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-17-one
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ChemBase ID:
129795
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Molecular Formular:
C21H32O5
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Molecular Mass:
364.47578
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Monoisotopic Mass:
364.22497412
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SMILES and InChIs
SMILES:
O=C1[C@H]2[C@H]([C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C1)CC[C@@H]1C[C@H](O)CC[C@]21C
Canonical SMILES:
OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O
InChI:
InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,18,22-23,26H,3-11H2,1-2H3/t12-,13-,14+,15+,18-,19+,20+,21+/m1/s1
InChIKey:
SYGWGHVTLUBCEM-ZIZPXRJBSA-N
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Cite this record
CBID:129795 http://www.chembase.cn/molecule-129795.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2S,5R,7R,10S,11S,14R,15S)-5,14-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-17-one
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IUPAC Traditional name
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Synonyms
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Urocortisone
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3alpha,17,21-Trihydroxypregnane-11,20-dione
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Tetrahydrocortisone
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(3α,5β)-3,17,21-Trihydroxypregnane-11,20-dione
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3α,17,21-Trihydroxy-5β-pregnan-11,20-dione
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5β-Pregnan-3α,17α,21-triol-11,20-dione
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5β-Tetrahydrocortisone
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Ba 2681
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NSC 76984
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THE
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Tetrahydro E
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Tetrahydrocompound E
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Tetrahydro Cortisone
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CAS Number
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PubChem SID
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PubChem CID
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CHEMBL
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Chemspider ID
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Unique Ingredient Identifier
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Wikipedia Title
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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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12.576202
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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1.4990141
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LogD (pH = 7.4)
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1.4990113
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Log P
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1.4990143
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Molar Refractivity
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96.6762 cm3
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Polarizability
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38.530174 Å3
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Polar Surface Area
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94.83 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
Wikipedia
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent