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methyl (1S,10S,12R,13E)-13-ethylidene-18-[(3,4,5-trimethoxybenzoyloxy)methyl]-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate
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ChemBase ID:
305963
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Molecular Formular:
C31H34N2O7
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Molecular Mass:
546.61086
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Monoisotopic Mass:
546.23660144
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SMILES and InChIs
SMILES:
c1ccc2c(c1)[C@@]13C(=N2)[C@H]2N(CC1)C/C(=C/C)/[C@@H](C2)C3(COC(=O)c1cc(c(c(c1)OC)OC)OC)C(=O)OC
Canonical SMILES:
COC(=O)C1(COC(=O)c2cc(OC)c(c(c2)OC)OC)[C@@H]2C[C@H]3C4=Nc5c([C@@]14CCN3C/C/2=C/C)cccc5
InChI:
InChI=1S/C31H34N2O7/c1-6-18-16-33-12-11-30-20-9-7-8-10-22(20)32-27(30)23(33)15-21(18)31(30,29(35)39-5)17-40-28(34)19-13-24(36-2)26(38-4)25(14-19)37-3/h6-10,13-14,21,23H,11-12,15-17H2,1-5H3/b18-6-/t21-,23+,30-,31?/m1/s1
InChIKey:
VFYWKVVSDATOPJ-MVMNWWGGSA-N
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Cite this record
CBID:305963 http://www.chembase.cn/molecule-305963.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl (1S,10S,12R,13E)-13-ethylidene-18-[(3,4,5-trimethoxybenzoyloxy)methyl]-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate
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IUPAC Traditional name
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methyl (1S,10S,12R,13E)-13-ethylidene-18-[(3,4,5-trimethoxybenzoyloxy)methyl]-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate
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Synonyms
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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7
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H Donor
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0
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LogD (pH = 5.5)
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2.717765
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LogD (pH = 7.4)
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4.088529
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Log P
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4.235229
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Molar Refractivity
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150.7518 cm3
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Polarizability
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57.5433 Å3
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Polar Surface Area
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95.89 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Physical Property
Bioassay(PubChem)
Apperance
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Powder
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent