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methyl (5R)-5-[(1R,3aS,4E,7aR)-4-{2-[(1E,3S,5S)-3,5-bis[(tert-butyldimethylsilyl)oxy]-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]hexanoate
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ChemBase ID:
167222
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Molecular Formular:
C38H68O4Si2
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Molecular Mass:
645.11512
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Monoisotopic Mass:
644.46561372
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SMILES and InChIs
SMILES:
C1C/C(=C\C=C/2\C(=C)[C@H](C[C@H](C2)O[Si](C(C)(C)C)(C)C)O[Si](C(C)(C)C)(C)C)/[C@H]2[C@](C1)([C@H](CC2)[C@@H](CCCC(=O)OC)C)C
Canonical SMILES:
COC(=O)CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C\1/C[C@@H](C[C@@H](C1=C)O[Si](C(C)(C)C)(C)C)O[Si](C(C)(C)C)(C)C)C
InChI:
InChI=1S/C38H68O4Si2/c1-27(17-15-19-35(39)40-10)32-22-23-33-29(18-16-24-38(32,33)9)20-21-30-25-31(41-43(11,12)36(3,4)5)26-34(28(30)2)42-44(13,14)37(6,7)8/h20-21,27,31-34H,2,15-19,22-26H2,1,3-14H3/b29-20+,30-21+/t27-,31+,32-,33+,34+,38-/m1/s1
InChIKey:
OWGWSEUEDPLMHW-CJMYIZKTSA-N
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Cite this record
CBID:167222 http://www.chembase.cn/molecule-167222.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl (5R)-5-[(1R,3aS,4E,7aR)-4-{2-[(1E,3S,5S)-3,5-bis[(tert-butyldimethylsilyl)oxy]-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]hexanoate
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IUPAC Traditional name
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methyl (5R)-5-[(1R,3aS,4E,7aR)-4-{2-[(1E,3S,5S)-3,5-bis[(tert-butyldimethylsilyl)oxy]-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-hexahydro-1H-inden-1-yl]hexanoate
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Synonyms
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(1α,3β,5E,7E)-1,3-Bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]-9,10-secochola-5,7,10(19)-triene-24-carboxylic Acid Methyl Ester
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26,27-Didesmethyl-1,3-(tert-butyldimethylsilyl) (5E)-Calcitriol 24-Carboxylic Acid Methyl Ester
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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
H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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9.1087
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LogD (pH = 7.4)
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9.1087
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Log P
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9.1087
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Molar Refractivity
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181.6775 cm3
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Polarizability
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75.83534 Å3
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Polar Surface Area
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44.76 Å2
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Rotatable Bonds
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13
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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