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sodium (3R,5S,6E)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-bis(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoate
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ChemBase ID:
166415
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Molecular Formular:
C25H31FNNaO5
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Molecular Mass:
467.5055132
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Monoisotopic Mass:
467.2083956
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SMILES and InChIs
SMILES:
c1(c(c(nc(c1/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)C(C)C)C(C)C)CO)c1ccc(cc1)F.[Na+]
Canonical SMILES:
OCc1c(c2ccc(cc2)F)c(/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)c(nc1C(C)C)C(C)C.[Na+]
InChI:
InChI=1S/C25H32FNO5.Na/c1-14(2)24-20(10-9-18(29)11-19(30)12-22(31)32)23(16-5-7-17(26)8-6-16)21(13-28)25(27-24)15(3)4;/h5-10,14-15,18-19,28-30H,11-13H2,1-4H3,(H,31,32);/q;+1/p-1/b10-9+;/t18-,19-;/m1./s1
InChIKey:
DOMAMNIIAOIPRD-OSWQSNKQSA-M
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Cite this record
CBID:166415 http://www.chembase.cn/molecule-166415.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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sodium (3R,5S,6E)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-bis(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoate
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IUPAC Traditional name
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sodium (3R,5S,6E)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-diisopropylpyridin-3-yl]-3,5-dihydroxyhept-6-enoate
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Synonyms
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[R*,S*-(E)]-7-[4-(4-Fluorophenyl)-5-(hydroxymethyl)-2,6-bis(1-methylethyl)-3-pyridinyl]-3,5-dihydroxy-6-heptenoic Acid Monosodium Salt
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M-1 Metabolite
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Desmethyl Cerivastatin, Sodium Salt
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CAS 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
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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4.049468
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H Acceptors
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6
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H Donor
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3
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LogD (pH = 5.5)
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1.8832549
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LogD (pH = 7.4)
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0.503121
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Log P
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2.024606
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Molar Refractivity
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132.9091 cm3
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Polarizability
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47.74084 Å3
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Polar Surface Area
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113.71 Å2
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Rotatable Bonds
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10
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent