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methyl (1S,15R,17S,18S)-17-ethyl-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
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ChemBase ID:
306087
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Molecular Formular:
C23H30N2O4
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Molecular Mass:
398.4953
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Monoisotopic Mass:
398.22055745
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SMILES and InChIs
SMILES:
c1(c(cc2c(c1)c1c([nH]2)[C@]2([C@H]3N(CC1)C[C@@H](C2)C[C@@H]3CC)C(=O)OC)OC)OC
Canonical SMILES:
COc1cc2[nH]c3c(c2cc1OC)CCN1[C@@H]2[C@]3(C[C@@H](C[C@@H]2CC)C1)C(=O)OC
InChI:
InChI=1S/C23H30N2O4/c1-5-14-8-13-11-23(22(26)29-4)20-15(6-7-25(12-13)21(14)23)16-9-18(27-2)19(28-3)10-17(16)24-20/h9-10,13-14,21,24H,5-8,11-12H2,1-4H3/t13-,14+,21+,23-/m1/s1
InChIKey:
DUFLXLVGASPEMV-KDWZXYONSA-N
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Cite this record
CBID:306087 http://www.chembase.cn/molecule-306087.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl (1S,15R,17S,18S)-17-ethyl-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
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IUPAC Traditional name
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methyl (1S,15R,17S,18S)-17-ethyl-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-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
Acid pKa
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16.614319
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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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0.38991997
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LogD (pH = 7.4)
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2.1519892
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Log P
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3.2035263
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Molar Refractivity
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110.8649 cm3
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Polarizability
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44.52654 Å3
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Polar Surface Area
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63.79 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
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