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14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-diene-5,17-dione
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ChemBase ID:
51101
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Molecular Formular:
C21H26O5
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Molecular Mass:
358.42814
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Monoisotopic Mass:
358.17802393
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SMILES and InChIs
SMILES:
C12(C(C(=O)CO)(CCC1C1C(C3(C(=CC(=O)C=C3)CC1)C)C(=O)C2)O)C
Canonical SMILES:
OCC(=O)C1(O)CCC2C1(C)CC(=O)C1C2CCC2=CC(=O)C=CC12C
InChI:
InChI=1S/C21H26O5/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/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3
InChIKey:
XOFYZVNMUHMLCC-UHFFFAOYSA-N
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Cite this record
CBID:51101 http://www.chembase.cn/molecule-51101.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-diene-5,17-dione
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14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-5,17-dione
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IUPAC Traditional name
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14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-diene-5,17-dione
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14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-5,17-dione
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Synonyms
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14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-5,17-dione
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17,21-Dihydroxypregna-1,4-diene-3,11,20-trione
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CAS Number
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MDL Number
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MFCD00669369
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MFCD00003608
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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
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.576199
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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1.6585041
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LogD (pH = 7.4)
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1.6585013
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Log P
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1.6585041
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Molar Refractivity
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97.5681 cm3
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Polarizability
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37.495747 Å3
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Polar Surface Area
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91.67 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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PATENTS
PATENTS
PubChem Patent
Google Patent