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(1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-one
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ChemBase ID:
797592
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Molecular Formular:
C19H30O2
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Molecular Mass:
290.4403
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Monoisotopic Mass:
290.2245802
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SMILES and InChIs
SMILES:
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
Canonical SMILES:
O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C
InChI:
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1
InChIKey:
NVKAWKQGWWIWPM-ABEVXSGRSA-N
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Cite this record
CBID:797592 http://www.chembase.cn/molecule-797592.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-one
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IUPAC Traditional name
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Synonyms
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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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19.377705
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H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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3.4112575
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LogD (pH = 7.4)
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3.4112577
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Log P
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3.4112577
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Molar Refractivity
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83.6031 cm3
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Polarizability
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33.49998 Å3
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Polar Surface Area
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37.3 Å2
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Rotatable Bonds
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0
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Purity
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97%
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent