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1217779-54-8 molecular structure
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(2S)-2-{[(benzyloxy)carbonyl]amino}-2-({[bis(benzyloxy)phosphoryl]oxy}methyl)-4-(4-octylphenyl)butyl acetate

ChemBase ID: 161758
Molecular Formular: C43H54NO8P
Molecular Mass: 743.864521
Monoisotopic Mass: 743.35870432
SMILES and InChIs

SMILES:
c1cc(ccc1CCCCCCCC)CCC(COP(=O)(OCc1ccccc1)OCc1ccccc1)(COC(=O)C)NC(=O)OCc1ccccc1
Canonical SMILES:
CCCCCCCCc1ccc(cc1)CCC(NC(=O)OCc1ccccc1)(COP(=O)(OCc1ccccc1)OCc1ccccc1)COC(=O)C
InChI:
InChI=1S/C43H54NO8P/c1-3-4-5-6-7-11-18-37-25-27-38(28-26-37)29-30-43(34-49-36(2)45,44-42(46)48-31-39-19-12-8-13-20-39)35-52-53(47,50-32-40-21-14-9-15-22-40)51-33-41-23-16-10-17-24-41/h8-10,12-17,19-28H,3-7,11,18,29-35H2,1-2H3,(H,44,46)/t43-/m0/s1
InChIKey:
IDAOSETYORAFDX-QLKFWGTOSA-N

Cite this record

CBID:161758 http://www.chembase.cn/molecule-161758.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(benzyloxy)carbonyl]amino}-2-({[bis(benzyloxy)phosphoryl]oxy}methyl)-4-(4-octylphenyl)butyl acetate
IUPAC Traditional name
(2S)-2-{[(benzyloxy)carbonyl]amino}-2-{[(dibenzyloxyphosphoryl)oxy]methyl}-4-(4-octylphenyl)butyl acetate
Synonyms
(S)-2-(Benzyloxycarbonyl)amine-2-(acetoxy)methyl-1-(dibenzyl)phosphoryloxy-4-(4-octylphenyl)butane
CAS Number
1217779-54-8
PubChem SID
162255893
PubChem CID
46780763

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B286150 external link Add to cart
PubChem 46780763 external link
Data Source Data ID Price
TRC
B286150 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780763 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.649263  H Acceptors
H Donor LogD (pH = 5.5) 10.746016 
LogD (pH = 7.4) 10.746016  Log P 10.746016 
Molar Refractivity 207.1742 cm3 Polarizability 82.03067 Å3
Polar Surface Area 109.39 Å2 Rotatable Bonds 26 
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
Apperance
Clear Colourless Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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