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(1S,2R,8S,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,8,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
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ChemBase ID:
173783
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Molecular Formular:
C22H32O5
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Molecular Mass:
376.48648
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Monoisotopic Mass:
376.22497412
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SMILES and InChIs
SMILES:
C1CC(=O)C=C2[C@]1([C@@H]1[C@@H](C[C@@H]2C)[C@H]2[C@](C[C@@H]1O)([C@](CC2)(C(=O)CO)O)C)C
Canonical SMILES:
OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)CC[C@]12C)C
InChI:
InChI=1S/C22H32O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h9,12,14-15,17,19,23,25,27H,4-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1
InChIKey:
FQWLSWNUHFREIQ-PJHHCJLFSA-N
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Cite this record
CBID:173783 http://www.chembase.cn/molecule-173783.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2R,8S,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,8,15-trimethyltetracyclo[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,8S,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,8,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
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Synonyms
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(6α,11β)-11,17,21-Trihydroxy-6-methylpregn-4-ene-3,20-dione
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17-Hydroxy-6α-methylcorticosterone
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6α-Methyl-11β,17α,21-trihydroxy-4-pregnene-3,20-dione
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6α-Methylcortisol
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NSC 19618
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U 7240
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6α-Methyl Hydrocortisone
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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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12.584726
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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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1.5621855
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LogD (pH = 7.4)
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1.5621827
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Log P
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1.5621855
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Molar Refractivity
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101.9486 cm3
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Polarizability
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40.119896 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
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent