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2-({[(2R,5Z,14S,15S)-14-ethynyl-14-hydroxy-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:
200306
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Molecular Formular:
C28H36N2O4
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Molecular Mass:
464.59644
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Monoisotopic Mass:
464.26750764
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SMILES and InChIs
SMILES:
[C@@]12(C(=C/C(=N\OCC(=O)NCc3occc3)/CC2)CCC2C1CC[C@]1(C2CC[C@@]1(C#C)O)C)C
Canonical SMILES:
C#C[C@@]1(O)CCC2[C@]1(C)CCC1C2CCC2=C/C(=N\OCC(=O)NCc3ccco3)/CC[C@]12C
InChI:
InChI=1S/C28H36N2O4/c1-4-28(32)14-11-24-22-8-7-19-16-20(9-12-26(19,2)23(22)10-13-27(24,28)3)30-34-18-25(31)29-17-21-6-5-15-33-21/h1,5-6,15-16,22-24,32H,7-14,17-18H2,2-3H3,(H,29,31)/b30-20-/t22?,23?,24?,26-,27-,28+/m0/s1
InChIKey:
LENBTNUDRKQRAE-NRYRNNKCSA-N
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Cite this record
CBID:200306 http://www.chembase.cn/molecule-200306.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-({[(2R,5Z,14S,15S)-14-ethynyl-14-hydroxy-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,14S,15S)-14-ethynyl-14-hydroxy-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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2
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LogD (pH = 5.5)
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3.580874
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LogD (pH = 7.4)
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3.584109
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Log P
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3.584152
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Molar Refractivity
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130.0106 cm3
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Polarizability
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50.38875 Å3
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Polar Surface Area
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84.06 Å2
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Rotatable Bonds
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5
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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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Isomers
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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