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150767-71-8 molecular structure
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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

ChemBase ID: 170228
Molecular Formular: C24H25FNNaO5
Molecular Mass: 449.4471732
Monoisotopic Mass: 449.16144541
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

Cite this record

CBID:170228 http://www.chembase.cn/molecule-170228.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium (3R,5S,6E)-7-[3-(4-fluorophenyl)-5-hydroxy-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoate
IUPAC Traditional name
sodium (3R,5S,6E)-7-[3-(4-fluorophenyl)-5-hydroxy-1-isopropylindol-2-yl]-3,5-dihydroxyhept-6-enoate
Synonyms
(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
[R*,S*-(E)]-(±)-7-[3-(4-Fluorophenyl)-5-hydroxy-1-(1-methylethyl)-1H-indol-2-yl]-3,5-dihydroxy-6-heptenoic Acid Monosodium Salt
5-Hydroxy Fluvastatin Sodium Salt
CAS Number
150767-71-8
PubChem SID
164226138
PubChem CID
71748879

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H825520 external link Add to cart
PubChem 71748879 external link
Data Source Data ID Price
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Data Source Data ID
PubChem 71748879 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.5585394  H Acceptors
H Donor LogD (pH = 5.5) 2.5349536 
LogD (pH = 7.4) 0.7581066  Log P 3.5223837 
Molar Refractivity 127.6733 cm3 Polarizability 46.528748 Å3
Polar Surface Area 105.75 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H825520 external link
5-Hydroxy Fluvastatin is a metabolite of Fluvastatin (F601250) with inhibitory effects on the formation of several reactive oxygen species (ROS).

REFERENCES

REFERENCES

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  • • Nakashima, A. et al.: Life Sci., 69, 1381 (2001)
  • • Nakashima, A. et al.: Yakug. Zas., 121, 113 (2001)
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PATENTS

PATENTS

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INTERNET

INTERNET

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