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sodium (3R,5S,6E)-7-[3-(4-fluorophenyl)-5-hydroxy-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoate
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ChemBase ID:
170228
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Molecular Formular:
C24H25FNNaO5
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Molecular Mass:
449.4471732
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Monoisotopic Mass:
449.16144541
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SMILES and InChIs
SMILES:
c1c(ccc2c1c(c(n2C(C)C)/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)c1ccc(cc1)F)O.[Na+]
Canonical SMILES:
O[C@H](C[C@@H](/C=C/c1c(c2ccc(cc2)F)c2c(n1C(C)C)ccc(c2)O)O)CC(=O)[O-].[Na+]
InChI:
InChI=1S/C24H26FNO5.Na/c1-14(2)26-21-9-7-18(28)12-20(21)24(15-3-5-16(25)6-4-15)22(26)10-8-17(27)11-19(29)13-23(30)31;/h3-10,12,14,17,19,27-29H,11,13H2,1-2H3,(H,30,31);/q;+1/p-1/b10-8+;/t17-,19-;/m1./s1
InChIKey:
MHHBOCPYDHYTEO-XVCCDYDGSA-M
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Cite this record
CBID:170228 http://www.chembase.cn/molecule-170228.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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sodium (3R,5S,6E)-7-[3-(4-fluorophenyl)-5-hydroxy-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoate
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IUPAC Traditional name
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sodium (3R,5S,6E)-7-[3-(4-fluorophenyl)-5-hydroxy-1-isopropylindol-2-yl]-3,5-dihydroxyhept-6-enoate
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Synonyms
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(3R,5S,6E)-rel-7-[3-(4-Fluorophenyl)-5-hydroxy-1-(1-methylethyl)-1H-indol-2-yl]-3,5-dihydroxy-6-heptenoic Acid Sodium Salt
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[R*,S*-(E)]-(±)-7-[3-(4-Fluorophenyl)-5-hydroxy-1-(1-methylethyl)-1H-indol-2-yl]-3,5-dihydroxy-6-heptenoic Acid Monosodium Salt
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5-Hydroxy Fluvastatin 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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4.5585394
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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2.5349536
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LogD (pH = 7.4)
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0.7581066
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Log P
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3.5223837
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Molar Refractivity
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127.6733 cm3
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Polarizability
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46.528748 Å3
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Polar Surface Area
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105.75 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
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
Toronto Research Chemicals -
H825520
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5-Hydroxy Fluvastatin is a metabolite of Fluvastatin (F601250) with inhibitory effects on the formation of several reactive oxygen species (ROS). |
PATENTS
PATENTS
PubChem Patent
Google Patent