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(8S)-6-benzyl-2-(2,4-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
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ChemBase ID:
200263
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Molecular Formular:
C29H27N3O4
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Molecular Mass:
481.54238
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Monoisotopic Mass:
481.20015636
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SMILES and InChIs
SMILES:
N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1ccccc1)c1c([nH]3)cccc1)c1c(cc(cc1)OC)OC
Canonical SMILES:
COc1cc(OC)ccc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccccc1
InChI:
InChI=1S/C29H27N3O4/c1-35-19-12-13-21(25(14-19)36-2)28-27-22(20-10-6-7-11-23(20)30-27)15-24-29(34)31(17-26(33)32(24)28)16-18-8-4-3-5-9-18/h3-14,24,28,30H,15-17H2,1-2H3/t24-,28?/m0/s1
InChIKey:
PGJLPDRUWGVTOE-ZZDYIDRTSA-N
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Cite this record
CBID:200263 http://www.chembase.cn/molecule-200263.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(8S)-6-benzyl-2-(2,4-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
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IUPAC Traditional name
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(8S)-6-benzyl-2-(2,4-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
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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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15.167773
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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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3.4252374
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LogD (pH = 7.4)
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3.4252374
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Log P
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3.4252374
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Molar Refractivity
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135.8537 cm3
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Polarizability
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53.59534 Å3
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Polar Surface Area
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74.87 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)
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