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(8S)-6-(2-hydroxy-2-phenylethyl)-2-phenyl-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:
195484
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Molecular Formular:
C28H25N3O3
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Molecular Mass:
451.5164
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Monoisotopic Mass:
451.18959168
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SMILES and InChIs
SMILES:
N12[C@H](C(=O)N(CC1=O)CC(c1ccccc1)O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
Canonical SMILES:
OC(c1ccccc1)CN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
InChI:
InChI=1S/C28H25N3O3/c32-24(18-9-3-1-4-10-18)16-30-17-25(33)31-23(28(30)34)15-21-20-13-7-8-14-22(20)29-26(21)27(31)19-11-5-2-6-12-19/h1-14,23-24,27,29,32H,15-17H2/t23-,24?,27?/m0/s1
InChIKey:
MAXJDDNQLDCTFP-HVNPKJTBSA-N
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Cite this record
CBID:195484 http://www.chembase.cn/molecule-195484.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(8S)-6-(2-hydroxy-2-phenylethyl)-2-phenyl-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-(2-hydroxy-2-phenylethyl)-2-phenyl-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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14.056737
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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3.110245
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LogD (pH = 7.4)
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3.110245
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Log P
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3.110245
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Molar Refractivity
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128.8898 cm3
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Polarizability
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51.030785 Å3
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Polar Surface Area
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76.64 Å2
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Rotatable Bonds
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4
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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