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162254693 molecular structure
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3-ethyl 5-methyl 4-(2-chlorophenyl)-6-methyl-2-[(2-{[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}ethoxy)methyl]-1,4-dihydropyridine-3,5-dicarboxylate

ChemBase ID: 160558
Molecular Formular: C26H35ClN2O10
Molecular Mass: 571.0165
Monoisotopic Mass: 570.19802301
SMILES and InChIs

SMILES:
N1C(=C(C(C(=C1COCCNC1O[C@H]([C@@H]([C@@H]([C@@H]1O)O)O)CO)C(=O)OCC)c1ccccc1Cl)C(=O)OC)C
Canonical SMILES:
CCOC(=O)C1=C(COCCNC2O[C@@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)NC(=C(C1c1ccccc1Cl)C(=O)OC)C
InChI:
InChI=1S/C26H35ClN2O10/c1-4-38-26(35)20-16(12-37-10-9-28-24-23(33)22(32)21(31)17(11-30)39-24)29-13(2)18(25(34)36-3)19(20)14-7-5-6-8-15(14)27/h5-8,17,19,21-24,28-33H,4,9-12H2,1-3H3/t17-,19?,21+,22+,23-,24?/m1/s1
InChIKey:
OTEHFFALUMYABS-LKABTVLFSA-N

Cite this record

CBID:160558 http://www.chembase.cn/molecule-160558.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-ethyl 5-methyl 4-(2-chlorophenyl)-6-methyl-2-[(2-{[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}ethoxy)methyl]-1,4-dihydropyridine-3,5-dicarboxylate
IUPAC Traditional name
3-ethyl 5-methyl 4-(2-chlorophenyl)-6-methyl-2-[(2-{[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}ethoxy)methyl]-1,4-dihydropyridine-3,5-dicarboxylate
Synonyms
2-[[2-[(D-Galactopyranosyl)amino]ethoxy]methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylic Acid 3-Ethyl 5-Methyl Ester
Amlodipine Galactose Adduct
Amlodipine N-Galactopyranoside
PubChem SID
162254693
PubChem CID
71313381

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A633515 external link Add to cart
PubChem 71313381 external link
Data Source Data ID Price
TRC
A633515 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313381 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.4541645  H Acceptors 10 
H Donor LogD (pH = 5.5) -1.899284 
LogD (pH = 7.4) -0.50024706  Log P -0.3457863 
Molar Refractivity 141.0748 cm3 Polarizability 55.349586 Å3
Polar Surface Area 176.04 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A633515 external link
Amlodipine N-Galactoside is galactose adduct of the dihydropyridine calcium channel blocker, Amlodipine (A633500).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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