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(2R,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-diene-14-carbonitrile
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ChemBase ID:
182493
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Molecular Formular:
C20H25NO2
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Molecular Mass:
311.418
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Monoisotopic Mass:
311.18852905
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SMILES and InChIs
SMILES:
[C@@]12(C(=CC(=O)C=C2)CCC2C1CC[C@]1(C2CC[C@@]1(C#N)O)C)C
Canonical SMILES:
N#C[C@@]1(O)CCC2[C@]1(C)CCC1C2CCC2=CC(=O)C=C[C@]12C
InChI:
InChI=1S/C20H25NO2/c1-18-8-5-14(22)11-13(18)3-4-15-16(18)6-9-19(2)17(15)7-10-20(19,23)12-21/h5,8,11,15-17,23H,3-4,6-7,9-10H2,1-2H3/t15?,16?,17?,18-,19-,20-/m0/s1
InChIKey:
ZSLQYHSFAKCANK-GAKWCIEDSA-N
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Cite this record
CBID:182493 http://www.chembase.cn/molecule-182493.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-diene-14-carbonitrile
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IUPAC Traditional name
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(2R,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-diene-14-carbonitrile
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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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11.866238
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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3.127326
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LogD (pH = 7.4)
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3.1273112
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Log P
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3.127326
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Molar Refractivity
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90.6268 cm3
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Polarizability
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34.700165 Å3
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Polar Surface Area
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61.09 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)
Classification
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Rare Derivatives of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent