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2-[(E)-N-[(1S,2S,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]carboximidoyl]phenol
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ChemBase ID:
210195
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Molecular Formular:
C26H37NO
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Molecular Mass:
379.57808
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Monoisotopic Mass:
379.28751481
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SMILES and InChIs
SMILES:
[C@]12([C@H]([C@H]3[C@@H]([C@@]4(C(CC3)CCCC4)C)CC1)CCC2/N=C/c1c(O)cccc1)C
Canonical SMILES:
Oc1ccccc1/C=N/C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CCCC2
InChI:
InChI=1S/C26H37NO/c1-25-15-6-5-8-19(25)10-11-20-21-12-13-24(26(21,2)16-14-22(20)25)27-17-18-7-3-4-9-23(18)28/h3-4,7,9,17,19-22,24,28H,5-6,8,10-16H2,1-2H3/b27-17+/t19?,20-,21-,22-,24?,25-,26-/m0/s1
InChIKey:
KCNVLMLASJSATC-BSDHTJDKSA-N
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Cite this record
CBID:210195 http://www.chembase.cn/molecule-210195.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[(E)-N-[(1S,2S,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]carboximidoyl]phenol
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IUPAC Traditional name
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2-[(E)-N-[(1S,2S,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]carboximidoyl]phenol
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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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8.886476
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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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5.784966
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LogD (pH = 7.4)
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6.6705585
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Log P
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6.727573
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Molar Refractivity
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116.2771 cm3
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Polarizability
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45.6051 Å3
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Polar Surface Area
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32.59 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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false
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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