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2-({[(2R,5Z,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)-N-(furan-2-ylmethyl)acetamide
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ChemBase ID:
200196
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Molecular Formular:
C28H38N2O4
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Molecular Mass:
466.61232
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Monoisotopic Mass:
466.28315771
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SMILES and InChIs
SMILES:
[C@@]12(C(C3C([C@@]4(C(=C/C(=N\OCC(=O)NCc5occc5)/CC4)CC3)C)CC2)CCC1C(=O)C)C
Canonical SMILES:
O=C(NCc1ccco1)CO/N=C\1/CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2C(=O)C)C)C
InChI:
InChI=1S/C28H38N2O4/c1-18(31)23-8-9-24-22-7-6-19-15-20(10-12-27(19,2)25(22)11-13-28(23,24)3)30-34-17-26(32)29-16-21-5-4-14-33-21/h4-5,14-15,22-25H,6-13,16-17H2,1-3H3,(H,29,32)/b30-20-/t22?,23?,24?,25?,27-,28+/m0/s1
InChIKey:
JONQQBBGRRVNNS-DUULJIMRSA-N
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Cite this record
CBID:200196 http://www.chembase.cn/molecule-200196.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-({[(2R,5Z,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)-N-(furan-2-ylmethyl)acetamide
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IUPAC Traditional name
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2-({[(2R,5Z,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)-N-(furan-2-ylmethyl)acetamide
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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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12.758406
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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4.211031
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LogD (pH = 7.4)
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4.2154236
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Log P
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4.2154813
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Molar Refractivity
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130.8163 cm3
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Polarizability
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50.937515 Å3
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Polar Surface Area
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80.9 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Description
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Z/E (3:2)
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Show
data source
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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