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(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-14-(2-sulfanylacetyl)tetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
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ChemBase ID:
178676
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Molecular Formular:
C21H30O4S
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Molecular Mass:
378.5255
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Monoisotopic Mass:
378.18648044
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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@](CC2)(C(=O)CS)O)C)C
Canonical SMILES:
SCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
InChI:
InChI=1S/C21H30O4S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-26)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25-26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
InChIKey:
YWDBSCORAARPPF-VWUMJDOOSA-N
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Cite this record
CBID:178676 http://www.chembase.cn/molecule-178676.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-14-(2-sulfanylacetyl)tetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
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IUPAC Traditional name
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Synonyms
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(11β)-11,17-Dihydroxy-21-mercaptopregn-4-ene-3,20-dione
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11β,17-Dihydroxy-21-mercaptoprogesterone
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Cortisol 21-Thiol
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Tixocortol
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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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9.570465
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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2.3189456
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LogD (pH = 7.4)
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2.3162675
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Log P
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2.31898
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Molar Refractivity
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103.527 cm3
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Polarizability
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40.704685 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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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent