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75225-50-2 molecular structure
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sodium (3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate

ChemBase ID: 172205
Molecular Formular: C24H37NaO6
Molecular Mass: 444.53675
Monoisotopic Mass: 444.24878319
SMILES and InChIs

SMILES:
[C@@H]1(C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)[O-])O)O)C)OC(=O)[C@H](CC)C.[Na+]
Canonical SMILES:
CC[C@@H](C(=O)O[C@H]1C[C@@H](C)C=C2[C@H]1[C@@H](CC[C@H](C[C@H](CC(=O)[O-])O)O)[C@H](C=C2)C)C.[Na+]
InChI:
InChI=1S/C24H38O6.Na/c1-5-15(3)24(29)30-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-18(25)12-19(26)13-22(27)28;/h6-7,10,14-16,18-21,23,25-26H,5,8-9,11-13H2,1-4H3,(H,27,28);/q;+1/p-1/t14-,15-,16-,18+,19+,20-,21-,23-;/m0./s1
InChIKey:
LXZBFUBRYYVRQJ-AXHZAXLDSA-M

Cite this record

CBID:172205 http://www.chembase.cn/molecule-172205.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium (3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
IUPAC Traditional name
sodium (3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
Synonyms
Lovastatin Sodium Salt
MB 530B
Mevinolinic Acid
Lovastatin Hydroxy Acid, Sodium Salt
CAS Number
75225-50-2
PubChem SID
164228115
PubChem CID
16760544

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC L472250 external link Add to cart
PubChem 16760544 external link
Data Source Data ID Price
TRC
L472250 external link Add to cart Please log in.
Data Source Data ID
PubChem 16760544 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.212299  H Acceptors
H Donor LogD (pH = 5.5) 1.9306631 
LogD (pH = 7.4) 0.21266527  Log P 3.2377157 
Molar Refractivity 127.5117 cm3 Polarizability 45.4145 Å3
Polar Surface Area 106.89 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
White Powder expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
Storage Warning
Hygroscopic expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - L472250 external link
A metabolite of Lovastatin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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