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2D Structure
Also known as: 133267-27-3, Fedotozine d(-)-tartrate, 3yj57f78wm, Jo 1196, (2s,3s)-2,3-dihydroxybutanedioic acid;(2r)-n,n-dimethyl-2-phenyl-1-[(3,4,5-trimethoxyphenyl)methoxy]butan-2-amine, Unii-3yj57f78wm
Molecular Formula
C26H37NO10
Molecular Weight
523.6  g/mol
InChI Key
DBDCBFOPBBFVQC-NNFXRGIZSA-N
FDA UNII
3YJ57F78WM

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2S,3S)-2,3-dihydroxybutanedioic acid;(2R)-N,N-dimethyl-2-phenyl-1-[(3,4,5-trimethoxyphenyl)methoxy]butan-2-amine
2.1.2 InChI
InChI=1S/C22H31NO4.C4H6O6/c1-7-22(23(2)3,18-11-9-8-10-12-18)16-27-15-17-13-19(24-4)21(26-6)20(14-17)25-5;5-1(3(7)8)2(6)4(9)10/h8-14H,7,15-16H2,1-6H3;1-2,5-6H,(H,7,8)(H,9,10)/t22-;1-,2-/m00/s1
2.1.3 InChI Key
DBDCBFOPBBFVQC-NNFXRGIZSA-N
2.1.4 Canonical SMILES
CCC(COCC1=CC(=C(C(=C1)OC)OC)OC)(C2=CC=CC=C2)N(C)C.C(C(C(=O)O)O)(C(=O)O)O
2.1.5 Isomeric SMILES
CC[C@](COCC1=CC(=C(C(=C1)OC)OC)OC)(C2=CC=CC=C2)N(C)C.[C@H]([C@@H](C(=O)O)O)(C(=O)O)O
2.2 Other Identifiers
2.2.1 UNII
3YJ57F78WM
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 133267-27-3

2. Fedotozine D(-)-tartrate

3. 3yj57f78wm

4. Jo 1196

5. (2s,3s)-2,3-dihydroxybutanedioic Acid;(2r)-n,n-dimethyl-2-phenyl-1-[(3,4,5-trimethoxyphenyl)methoxy]butan-2-amine

6. Unii-3yj57f78wm

7. Dtxsid00158035

8. Akos015962851

9. Jo-1196

10. Fedotozine D(-)-tartrate [mi]

11. Ac-19010

12. E98668

13. Q27258205

14. Dimethyl-[(r)-1-phenyl-1-(3,4,5-trimethoxy-benzyloxymethyl)-propyl]-amine Tartrate

15. Benzenemethanamine, Alpha.-ethyl-n,n-dimethyl-alpha.-(((3,4,5-trimethoxyphenyl)methoxy)methyl)-, (r)-, (s-(r*,r*))-2,3-dihydroxybutanedioate (1:1)

2.4 Create Date
2006-07-28
3 Chemical and Physical Properties
Molecular Weight 523.6 g/mol
Molecular Formula C26H37NO10
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count13
Exact Mass523.24174638 g/mol
Monoisotopic Mass523.24174638 g/mol
Topological Polar Surface Area155 Ų
Heavy Atom Count37
Formal Charge0
Complexity533
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2