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676485-58-8 molecular structure
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(2S,3R,4E)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-1-hydroxyoctadec-4-en-3-yl benzoate

ChemBase ID: 169325
Molecular Formular: C40H51NO5
Molecular Mass: 625.83664
Monoisotopic Mass: 625.37672374
SMILES and InChIs

SMILES:
OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)OC(=O)c1ccccc1)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Canonical SMILES:
CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CO)OC(=O)c1ccccc1
InChI:
InChI=1S/C40H51NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-28-38(46-39(43)31-22-15-14-16-23-31)37(29-42)41-40(44)45-30-36-34-26-20-18-24-32(34)33-25-19-21-27-35(33)36/h14-28,36-38,42H,2-13,29-30H2,1H3,(H,41,44)/b28-17+/t37-,38+/m0/s1
InChIKey:
PLYWOXBLBCCNJM-VHLAJRNXSA-N

Cite this record

CBID:169325 http://www.chembase.cn/molecule-169325.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R,4E)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-1-hydroxyoctadec-4-en-3-yl benzoate
IUPAC Traditional name
(2S,3R,4E)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-1-hydroxyoctadec-4-en-3-yl benzoate
Synonyms
[(1S,2R,3E)-2-(Benzoyloxy)-1-(hydroxymethyl)-3-heptadecenyl]carbamic Acid 9H-Fluoren-9-ylmethyl Ester
Fmoc-3-benzoyl-erythro-sphingosine
CAS Number
676485-58-8
PubChem SID
162263457
PubChem CID
71316909

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC F622710 external link Add to cart
PubChem 71316909 external link
Data Source Data ID Price
TRC
F622710 external link Add to cart Please log in.
Data Source Data ID
PubChem 71316909 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.755062  H Acceptors
H Donor LogD (pH = 5.5) 10.685908 
LogD (pH = 7.4) 10.685908  Log P 10.685908 
Molar Refractivity 185.7938 cm3 Polarizability 73.711914 Å3
Polar Surface Area 84.86 Å2 Rotatable Bonds 22 
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
Methanol expand Show data source
Apperance
White Crystalline Solid expand Show data source
Melting Point
79-82°C 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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