(S)-Amlodipine Di-p-Toluoyl-D-tartrate
PubChem CID
71313380
Structure
Molecular Formula
Synonyms
- (S)-Amlodipine Di-p-Toluoyl-D-tartrate
- 1215226-53-1
- (2S,3S)-2,3-Bis[(4-methylbenzoyl)oxy]butanedioic acid;3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
- DTXSID40747028
- (2S,3S)-2,3-Bis[(4-methylbenzoyl)oxy]butanedioic acid--3-ethyl 5-methyl (4S)-2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (1/1)
Molecular Weight
795.2 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Component Compounds
Dates
- Create:2013-05-17
- Modify:2024-12-28
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible, mixture or salt
(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C20H25ClN2O5.C20H18O8/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21;1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14/h5-8,17,23H,4,9-11,22H2,1-3H3;3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t17-;15-,16-/m00/s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
DGMFRGMUDAJQAA-CJSNSBGFSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CCOC(=O)C1=C(NC(=C([C@@H]1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN.CC1=CC=C(C=C1)C(=O)O[C@@H]([C@@H](C(=O)O)OC(=O)C2=CC=C(C=C2)C)C(=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.11.20)
C40H43ClN2O13
Computed by PubChem 2.2 (PubChem release 2024.11.20)
1215226-53-1
- (S)-Amlodipine Di-p-Toluoyl-D-tartrate
- 1215226-53-1
- (2S,3S)-2,3-Bis[(4-methylbenzoyl)oxy]butanedioic acid;3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
- DTXSID40747028
- (2S,3S)-2,3-Bis[(4-methylbenzoyl)oxy]butanedioic acid--3-ethyl 5-methyl (4S)-2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (1/1)
- 3-Ethyl 5-methyl (S)-2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (2S,3S)-2,3-bis((4-methylbenzoyl)oxy)succinate
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
795.2 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
15
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
19
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
794.2453671 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
794.2453671 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
227Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
56
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1180
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
3
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Stereo Count
Same Isotope Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- EPA DSSTox(2S,3S)-2,3-Bis[(4-methylbenzoyl)oxy]butanedioic acid--3-ethyl 5-methyl (4S)-2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (1/1)https://comptox.epa.gov/dashboard/DTXSID40747028
- Wikidata(2S,3S)-2,3-Bis[(4-methylbenzoyl)oxy]butanedioic acid--3-ethyl 5-methyl (4S)-2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (1/1)https://www.wikidata.org/wiki/Q82695846
- PubChem
CONTENTS