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149949-01-9 molecular structure
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(1S,6S,7R,8S,8aR)-6-hydroperoxy-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate

ChemBase ID: 171140
Molecular Formular: C25H38O7
Molecular Mass: 450.56502
Monoisotopic Mass: 450.26175356
SMILES and InChIs

SMILES:
[C@@H]1(CC(=CC2=C[C@H]([C@@H]([C@@H]([C@@H]12)CC[C@H]1OC(=O)C[C@@H](C1)O)C)OO)C)OC(=O)C(CC)(C)C
Canonical SMILES:
OO[C@@H]1C=C2C=C(C)C[C@@H]([C@@H]2[C@H]([C@H]1C)CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(CC)(C)C
InChI:
InChI=1S/C25H38O7/c1-6-25(4,5)24(28)31-21-10-14(2)9-16-11-20(32-29)15(3)19(23(16)21)8-7-18-12-17(26)13-22(27)30-18/h9,11,15,17-21,23,26,29H,6-8,10,12-13H2,1-5H3/t15-,17-,18-,19+,20-,21+,23+/m1/s1
InChIKey:
GORLEWXBBZEXHV-VVSCFXOTSA-N

Cite this record

CBID:171140 http://www.chembase.cn/molecule-171140.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,6S,7R,8S,8aR)-6-hydroperoxy-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate
IUPAC Traditional name
(1S,6S,7R,8S,8aR)-6-hydroperoxy-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate
Synonyms
2,2-Dimethylbutanoic Acid (1S,6S,7R,8S,8aR)-1,2,6,7,8,8a-Hexahydro-6-hydroperoxy-3,7-dimethyl-8-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl Ester
6(S)-Hydroperoxy Simvastatin
CAS Number
149949-01-9
PubChem SID
164227050
PubChem CID
21728612

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H952180 external link Add to cart
PubChem 21728612 external link
Data Source Data ID Price
TRC
H952180 external link Add to cart Please log in.
Data Source Data ID
PubChem 21728612 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.710893  H Acceptors
H Donor LogD (pH = 5.5) 3.7110212 
LogD (pH = 7.4) 3.7110002  Log P 3.7110214 
Molar Refractivity 120.2055 cm3 Polarizability 47.60519 Å3
Polar Surface Area 102.29 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 - H952180 external link
6(S)-Hydroperoxy Simvastatin is the oxidative degradation product of Simvastatin (S485000).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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