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2-({[(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)-N-(pyridin-2-ylmethyl)acetamide
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ChemBase ID:
210085
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Molecular Formular:
C28H39N3O3
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Molecular Mass:
465.62756
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Monoisotopic Mass:
465.29914212
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SMILES and InChIs
SMILES:
[C@@]12(C(=C/C(=N/OCC(=O)NCc3ncccc3)/CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@]1(O)C)C)C
Canonical SMILES:
O=C(NCc1ccccn1)CO/N=C/1\CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C
InChI:
InChI=1S/C28H39N3O3/c1-26-12-9-20(31-34-18-25(32)30-17-21-6-4-5-15-29-21)16-19(26)7-8-22-23(26)10-13-27(2)24(22)11-14-28(27,3)33/h4-6,15-16,22-24,33H,7-14,17-18H2,1-3H3,(H,30,32)/t22-,23+,24+,26+,27+,28+/m1/s1
InChIKey:
LCQSFBJILFXLLD-BDPSOKNUSA-N
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Cite this record
CBID:210085 http://www.chembase.cn/molecule-210085.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-({[(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)-N-(pyridin-2-ylmethyl)acetamide
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IUPAC Traditional name
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2-({[(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)-N-(pyridin-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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13.134754
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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3.4938035
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LogD (pH = 7.4)
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3.5161388
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Log P
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3.51643
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Molar Refractivity
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132.109 cm3
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Polarizability
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51.874226 Å3
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Polar Surface Area
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83.81 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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Z/E Isomers
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Show
data source
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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