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methyl (2S)-4-methyl-2-[2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]pentanoate
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ChemBase ID:
224843
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Molecular Formular:
C24H31NO7
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Molecular Mass:
445.50544
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Monoisotopic Mass:
445.21005234
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SMILES and InChIs
SMILES:
c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)N[C@H](C(=O)OC)CC(C)C
Canonical SMILES:
COC(=O)[C@@H](NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2)CC(C)C
InChI:
InChI=1S/C24H31NO7/c1-13(2)9-16(23(28)29-6)25-19(26)12-30-18-11-17-15(7-8-24(4,5)32-17)22-21(18)14(3)10-20(27)31-22/h10-11,13,16H,7-9,12H2,1-6H3,(H,25,26)/t16-/m0/s1
InChIKey:
KAZHXVNHEGLXAT-INIZCTEOSA-N
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Cite this record
CBID:224843 http://www.chembase.cn/molecule-224843.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl (2S)-4-methyl-2-[2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]pentanoate
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IUPAC Traditional name
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methyl (2S)-4-methyl-2-[2-({4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]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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11.831678
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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3.290489
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LogD (pH = 7.4)
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3.290475
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Log P
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3.290489
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Molar Refractivity
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117.5493 cm3
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Polarizability
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45.897835 Å3
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Polar Surface Area
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100.16 Å2
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Rotatable Bonds
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8
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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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Rare Derivatives of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent