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2-({[(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)-N-[2-(1,2,5-trimethyl-4-phenylpiperidin-4-yl)ethyl]acetamide
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ChemBase ID:
210260
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Molecular Formular:
C37H55N3O3
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Molecular Mass:
589.8509
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Monoisotopic Mass:
589.42434264
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SMILES and InChIs
SMILES:
[C@@]12(C(=CC(=NOCC(=O)NCCC3(CC(N(CC3C)C)C)c3ccccc3)CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@H]1O)C)C
Canonical SMILES:
O=C(CON=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C)NCCC1(CC(C)N(CC1C)C)c1ccccc1
InChI:
InChI=1S/C37H55N3O3/c1-25-23-40(5)26(2)22-37(25,27-9-7-6-8-10-27)19-20-38-34(42)24-43-39-29-15-17-35(3)28(21-29)11-12-30-31-13-14-33(41)36(31,4)18-16-32(30)35/h6-10,21,25-26,30-33,41H,11-20,22-24H2,1-5H3,(H,38,42)/t25?,26?,30-,31-,32-,33-,35-,36-,37?/m0/s1
InChIKey:
DUWJWUDMHJCAJI-XHRMIOEMSA-N
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Cite this record
CBID:210260 http://www.chembase.cn/molecule-210260.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-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)-N-[2-(1,2,5-trimethyl-4-phenylpiperidin-4-yl)ethyl]acetamide
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IUPAC Traditional name
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2-({[(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)-N-[2-(1,2,5-trimethyl-4-phenylpiperidin-4-yl)ethyl]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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15.45629
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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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2.2830172
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LogD (pH = 7.4)
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3.41904
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Log P
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5.7170014
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Molar Refractivity
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173.9449 cm3
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Polarizability
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68.31735 Å3
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Polar Surface Area
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74.16 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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false
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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