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299172-62-6 molecular structure
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tert-butyl N-[(2S,3R,4E)-3-hydroxy-1-(triphenylmethoxy)octadec-4-en-2-yl]carbamate

ChemBase ID: 163469
Molecular Formular: C42H59NO4
Molecular Mass: 641.92216
Monoisotopic Mass: 641.44440937
SMILES and InChIs

SMILES:
C(CCCCCCCCCCC/C=C/[C@H]([C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C)O)C
Canonical SMILES:
CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)OC(C)(C)C)COC(c1ccccc1)(c1ccccc1)c1ccccc1)O
InChI:
InChI=1S/C42H59NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-26-33-39(44)38(43-40(45)47-41(2,3)4)34-46-42(35-27-20-17-21-28-35,36-29-22-18-23-30-36)37-31-24-19-25-32-37/h17-33,38-39,44H,5-16,34H2,1-4H3,(H,43,45)/b33-26+/t38-,39+/m0/s1
InChIKey:
CCYBTOBZKHQOTF-RWQHBJBPSA-N

Cite this record

CBID:163469 http://www.chembase.cn/molecule-163469.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[(2S,3R,4E)-3-hydroxy-1-(triphenylmethoxy)octadec-4-en-2-yl]carbamate
IUPAC Traditional name
tert-butyl N-[(2S,3R,4E)-3-hydroxy-1-(triphenylmethoxy)octadec-4-en-2-yl]carbamate
Synonyms
[(1S,2R,3E)-2-Hydroxy-1-[(triphenylmethoxy)methyl]-3-heptadecenyl]carbamic Acid 1,1-Dimethylethyl Ester
(2S,3R,4E)-2-tert-Butyloxycarbonylamino-1-triphenylmethyloxy-4-octadecen-2-ol
CAS Number
299172-62-6
PubChem SID
162257604
PubChem CID
46783569

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B693525 external link Add to cart
PubChem 46783569 external link
Data Source Data ID Price
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Data Source Data ID
PubChem 46783569 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.756671  H Acceptors
H Donor LogD (pH = 5.5) 11.858759 
LogD (pH = 7.4) 11.858759  Log P 11.858759 
Molar Refractivity 196.5664 cm3 Polarizability 76.73168 Å3
Polar Surface Area 67.79 Å2 Rotatable Bonds 23 
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
Colourless Oil expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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