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4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl (2S)-4-methyl-2-(4-methylbenzenesulfonamido)pentanoate
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ChemBase ID:
182440
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Molecular Formular:
C25H27NO6S
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Molecular Mass:
469.54998
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Monoisotopic Mass:
469.15590859
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SMILES and InChIs
SMILES:
S(=O)(=O)(N[C@H](C(=O)Oc1cc2oc(=O)c3c(c2cc1)CCC3)CC(C)C)c1ccc(cc1)C
Canonical SMILES:
CC(C[C@@H](C(=O)Oc1ccc2c(c1)oc(=O)c1c2CCC1)NS(=O)(=O)c1ccc(cc1)C)C
InChI:
InChI=1S/C25H27NO6S/c1-15(2)13-22(26-33(29,30)18-10-7-16(3)8-11-18)25(28)31-17-9-12-20-19-5-4-6-21(19)24(27)32-23(20)14-17/h7-12,14-15,22,26H,4-6,13H2,1-3H3/t22-/m0/s1
InChIKey:
DFDYEYULIXRTID-QFIPXVFZSA-N
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Cite this record
CBID:182440 http://www.chembase.cn/molecule-182440.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl (2S)-4-methyl-2-(4-methylbenzenesulfonamido)pentanoate
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IUPAC Traditional name
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4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl (2S)-4-methyl-2-(4-methylbenzenesulfonamido)pentanoate
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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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10.361514
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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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4.9069805
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LogD (pH = 7.4)
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4.9065657
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Log P
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4.9069858
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Molar Refractivity
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123.8811 cm3
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Polarizability
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48.94031 Å3
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Polar Surface Area
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98.77 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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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