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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
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ChemBase ID:
163327
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Molecular Formular:
C31H52ClNO7Si
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Molecular Mass:
614.28558
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Monoisotopic Mass:
613.32015722
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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
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Cite this record
CBID:163327 http://www.chembase.cn/molecule-163327.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl 2,2-dimethylbutanoate
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Synonyms
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[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
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4-tert-Butyldimethylsilyl-5'-chloro-4a'-hydroxy-6'-(hydroxyimino)methyl Simvastatin
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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9.718713
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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5.1557007
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LogD (pH = 7.4)
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5.1540174
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Log P
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5.1561
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Molar Refractivity
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156.9569 cm3
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Polarizability
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64.47075 Å3
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Polar Surface Area
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114.65 Å2
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Rotatable Bonds
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11
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent