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136980-32-0 molecular structure
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(1S,3S,7S,8S,8aR)-3-[(tert-butyldimethylsilyl)oxy]-8-{2-[(2R,4R)-4-[(tert-butyldimethylsilyl)oxy]-6-oxooxan-2-yl]ethyl}-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate

ChemBase ID: 176866
Molecular Formular: C35H62O6Si2
Molecular Mass: 635.03418
Monoisotopic Mass: 634.40849277
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]1C[C@H](CC(=O)O1)O[Si](C(C)(C)C)(C)C)O[Si](C(C)(C)C)(C)C)OC(=O)[C@H](CC)C
Canonical SMILES:
CC[C@@H](C(=O)O[C@H]1C[C@@H](C=C2[C@H]1[C@@H](CC[C@H]1OC(=O)C[C@@H](C1)O[Si](C(C)(C)C)(C)C)[C@H](C=C2)C)O[Si](C(C)(C)C)(C)C)C
InChI:
InChI=1S/C35H62O6Si2/c1-14-23(2)33(37)39-30-21-27(40-42(10,11)34(4,5)6)19-25-16-15-24(3)29(32(25)30)18-17-26-20-28(22-31(36)38-26)41-43(12,13)35(7,8)9/h15-16,19,23-24,26-30,32H,14,17-18,20-22H2,1-13H3/t23-,24-,26+,27+,28+,29-,30-,32-/m0/s1
InChIKey:
SQMOQKQEYJNUJJ-CXNOCVNNSA-N

Cite this record

CBID:176866 http://www.chembase.cn/molecule-176866.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,3S,7S,8S,8aR)-3-[(tert-butyldimethylsilyl)oxy]-8-{2-[(2R,4R)-4-[(tert-butyldimethylsilyl)oxy]-6-oxooxan-2-yl]ethyl}-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate
IUPAC Traditional name
(1S,3S,7S,8S,8aR)-3-[(tert-butyldimethylsilyl)oxy]-8-{2-[(2R,4R)-4-[(tert-butyldimethylsilyl)oxy]-6-oxooxan-2-yl]ethyl}-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate
Synonyms
(2S)-2-Methyl-butanoic Acid (1S,3S,7S,8S,8aR)-3-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-8-[2-[(2R,4R)-4-[[(1,1-dimethylethyl)dimethylsilyl]oxy]tetrahydro-6-oxo-2H-pyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydro-7-methyl-1-naphthalenyl Ester
Pravastatin Lactone Di-(tert-butyldimethylsilyl) Ether
CAS Number
136980-32-0
PubChem SID
164232776
PubChem CID
15223763

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P701195 external link Add to cart
PubChem 15223763 external link
Data Source Data ID Price
TRC
P701195 external link Add to cart Please log in.
Data Source Data ID
PubChem 15223763 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.5956  LogD (pH = 7.4) 7.5956 
Log P 7.5956  Molar Refractivity 169.8019 cm3
Polarizability 71.301155 Å3 Polar Surface Area 71.06 Å2
Rotatable Bonds 13  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Colorless Oil expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P701195 external link
Pravastatin Lactone (P701190) derivative, a metabolite of Pravastatin.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Boberg, M., et al.: Drug Metab. Dispos., 25, 321 (1997)
  • • Neuvonen, P., et al.: Clin. Pharmacol. Ther., 63, 332 (1997)
  • • Boyd, R., et al.: J. Clin. Pharmacol., 40, 91 (1997)
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PATENTS

PATENTS

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INTERNET

INTERNET

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