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123852-22-2 molecular structure
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(1S,3S,4S,4aS,7S,8S,8aS)-8-{2-[(2R,4R)-4-[(tert-butyldimethylsilyl)oxy]-6-oxooxan-2-yl]ethyl}-4-chloro-4a-hydroxy-3-[(1E)-(hydroxyimino)methyl]-7-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl 2,2-dimethylbutanoate

ChemBase ID: 163327
Molecular Formular: C31H52ClNO7Si
Molecular Mass: 614.28558
Monoisotopic Mass: 613.32015722
SMILES and InChIs

SMILES:
[C@@H]1(C[C@H]([C@@H]([C@]2([C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]1C[C@H](CC(=O)O1)O[Si](C(C)(C)C)(C)C)O)Cl)/C=N/O)OC(=O)C(CC)(C)C
Canonical SMILES:
O/N=C/[C@@H]1C[C@H](OC(=O)C(CC)(C)C)[C@H]2[C@@]([C@H]1Cl)(O)C=C[C@@H]([C@@H]2CC[C@@H]1C[C@H](CC(=O)O1)O[Si](C(C)(C)C)(C)C)C
InChI:
InChI=1S/C31H52ClNO7Si/c1-10-30(6,7)28(35)39-24-15-20(18-33-37)27(32)31(36)14-13-19(2)23(26(24)31)12-11-21-16-22(17-25(34)38-21)40-41(8,9)29(3,4)5/h13-14,18-24,26-27,36-37H,10-12,15-17H2,1-9H3/b33-18+/t19-,20-,21+,22+,23-,24-,26-,27-,31-/m0/s1
InChIKey:
BJOYWJDUOUAWQJ-LHXKCWNGSA-N

Cite this record

CBID:163327 http://www.chembase.cn/molecule-163327.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,3S,4S,4aS,7S,8S,8aS)-8-{2-[(2R,4R)-4-[(tert-butyldimethylsilyl)oxy]-6-oxooxan-2-yl]ethyl}-4-chloro-4a-hydroxy-3-[(1E)-(hydroxyimino)methyl]-7-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl 2,2-dimethylbutanoate
IUPAC Traditional name
(1S,3S,4S,4aS,7S,8S,8aS)-8-{2-[(2R,4R)-4-[(tert-butyldimethylsilyl)oxy]-6-oxooxan-2-yl]ethyl}-4-chloro-4a-hydroxy-3-[(1E)-(hydroxyimino)methyl]-7-methyl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl 2,2-dimethylbutanoate
Synonyms
[1S-[1α,3α,4β,4aα,7β,8β(2S*,4S*)]]-2,2-Dimethylbutanoic Acid 4-Chloro-8-[2-[4-[[(1,1-dimethylethyl)dimethylsilyl]oxy]tetrahydro-6-oxo-2H-pyran-2-yl]ethyl]-1,2,3,4,4a,7,8,8a-octahydro-4a-hydroxy-3-[(hydroxyimino)methyl]-7-methyl-1-naphthalenyl Ester
4-tert-Butyldimethylsilyl-5'-chloro-4a'-hydroxy-6'-(hydroxyimino)methyl Simvastatin
CAS Number
123852-22-2
PubChem SID
162257462
PubChem CID
14535734

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B691175 external link Add to cart
PubChem 14535734 external link
Data Source Data ID Price
TRC
B691175 external link Add to cart Please log in.
Data Source Data ID
PubChem 14535734 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.718713  H Acceptors
H Donor LogD (pH = 5.5) 5.1557007 
LogD (pH = 7.4) 5.1540174  Log P 5.1561 
Molar Refractivity 156.9569 cm3 Polarizability 64.47075 Å3
Polar Surface Area 114.65 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Light Brown Solid expand Show data source
Storage Condition
-20°C Freezer, Under inert atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B691175 external link
Intermediate for the preparation of Simvastatin analogs as HMG-CoA reductase inhibitors.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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