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(2S,7S,10R,14R,15S)-14-cyano-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl acetate
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ChemBase ID:
200252
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Molecular Formular:
C22H33NO3
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Molecular Mass:
359.50232
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Monoisotopic Mass:
359.24604392
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SMILES and InChIs
SMILES:
[C@@]12(C([C@H]3C([C@@]4([C@H](CC(OC(=O)C)CC4)CC3)C)CC2)CC[C@@]1(C#N)O)C
Canonical SMILES:
N#C[C@@]1(O)CCC2[C@]1(C)CCC1[C@H]2CC[C@@H]2[C@]1(C)CCC(C2)OC(=O)C
InChI:
InChI=1S/C22H33NO3/c1-14(24)26-16-6-9-20(2)15(12-16)4-5-17-18(20)7-10-21(3)19(17)8-11-22(21,25)13-23/h15-19,25H,4-12H2,1-3H3/t15-,16?,17+,18?,19?,20-,21-,22-/m0/s1
InChIKey:
RTAURWUNGUYMPA-QBUGPSTQSA-N
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Cite this record
CBID:200252 http://www.chembase.cn/molecule-200252.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,7S,10R,14R,15S)-14-cyano-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl acetate
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IUPAC Traditional name
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(2S,7S,10R,14R,15S)-14-cyano-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl acetate
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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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11.866239
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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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3.4089613
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LogD (pH = 7.4)
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3.4089468
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Log P
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3.4089615
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Molar Refractivity
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98.8864 cm3
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Polarizability
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39.5641 Å3
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Polar Surface Area
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70.32 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
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent