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162254351 molecular structure
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benzyl N-[(5S,7S)-1,4-dihydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-8-methylnonan-5-yl]carbamate

ChemBase ID: 160216
Molecular Formular: C30H45NO7
Molecular Mass: 531.6808
Monoisotopic Mass: 531.31960279
SMILES and InChIs

SMILES:
c1(c(ccc(c1)C[C@H](C(C)C)C[C@H](NC(=O)OCc1ccccc1)C(CCCO)O)OC)OCCCOC
Canonical SMILES:
OCCCC([C@H](C[C@@H](C(C)C)Cc1ccc(c(c1)OCCCOC)OC)NC(=O)OCc1ccccc1)O
InChI:
InChI=1S/C30H45NO7/c1-22(2)25(18-24-13-14-28(36-4)29(19-24)37-17-9-16-35-3)20-26(27(33)12-8-15-32)31-30(34)38-21-23-10-6-5-7-11-23/h5-7,10-11,13-14,19,22,25-27,32-33H,8-9,12,15-18,20-21H2,1-4H3,(H,31,34)/t25-,26-,27?/m0/s1
InChIKey:
SOPIIRMRGQTMOS-TXIPYEPDSA-N

Cite this record

CBID:160216 http://www.chembase.cn/molecule-160216.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl N-[(5S,7S)-1,4-dihydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-8-methylnonan-5-yl]carbamate
IUPAC Traditional name
benzyl N-[(5S,7S)-1,4-dihydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-8-methylnonan-5-yl]carbamate
Synonyms
(5S,7S)-5-Amino-7-isopropyl-N-benzyloxycarbonyl-8-[4-methoxy-5-(3-methoxypropoxy)benzyl]octan-1,4-diol (Mixture of Diastereomers)
PubChem SID
162254351
PubChem CID
71313285

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A611760 external link Add to cart
PubChem 71313285 external link
Data Source Data ID Price
TRC
A611760 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313285 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.955155  H Acceptors
H Donor LogD (pH = 5.5) 4.472325 
LogD (pH = 7.4) 4.472325  Log P 4.472325 
Molar Refractivity 148.1369 cm3 Polarizability 58.18173 Å3
Polar Surface Area 106.48 Å2 Rotatable Bonds 19 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
Brown Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A611760 external link
Byproduct formed during the preparation of Aliskiren.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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