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6-[4-hydroxy-6-(13C)methoxy-7-(13C)methyl-3-oxo-1,3-dihydro(1,3,3a,4,5,6,7,7a-13C8)-2-benzofuran-5-yl]-4-(13C)methyl(1,2,3,4,5,6-13C6)hex-4-enoic acid
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ChemBase ID:
157252
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Molecular Formular:
C17H20O6
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Molecular Mass:
337.21223225
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Monoisotopic Mass:
337.18302061
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SMILES and InChIs
SMILES:
[13CH3][13c]1[13c]2[13c]([13c]([13c]([13c]1O[13CH3])[13CH2]/[13CH]=[13C](\[13CH3])/[13CH2][13CH2][13C](=O)O)O)[13C](=O)O[13CH2]2
Canonical SMILES:
[13CH3]O[13c]1[13c]([13CH2]/[13CH]=[13C](/[13CH2][13CH2][13C](=O)O)\[13CH3])[13c](O)[13c]2[13c]([13c]1[13CH3])[13CH2]O[13C]2=O
InChI:
InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,14+1,15+1,16+1,17+1
InChIKey:
HPNSFSBZBAHARI-CGADXAHWSA-N
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Cite this record
CBID:157252 http://www.chembase.cn/molecule-157252.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-[4-hydroxy-6-(13C)methoxy-7-(13C)methyl-3-oxo-1,3-dihydro(1,3,3a,4,5,6,7,7a-13C8)-2-benzofuran-5-yl]-4-(13C)methyl(1,2,3,4,5,6-13C6)hex-4-enoic acid
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IUPAC Traditional name
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6-[4-hydroxy-6-(13C)methoxy-7-(13C)methyl-3-oxo(1,3,3a,4,5,6,7,7a-13C8)-1H-2-benzofuran-5-yl]-4-(13C)methyl(1,2,3,4,5,6-13C6)hex-4-enoic acid
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Synonyms
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Fully 13C-labelled Mycophenolic acid
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Mycophenolic acid-13C17 solution
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全部为 13C 标记的霉酚酸
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霉酚酸-13C17 溶液
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CAS Number
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EC Number
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MDL Number
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PubChem SID
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PubChem CID
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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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3.574788
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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1.6079037
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LogD (pH = 7.4)
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0.17404361
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Log P
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3.5275974
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Molar Refractivity
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85.2334 cm3
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Polarizability
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32.124084 Å3
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Polar Surface Area
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93.06 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent