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ACTIVE PHARMA INGREDIENTS

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Chemistry

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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

Fedotozine Tartrate

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 Formula	C₂₆H₃₇NO₁₀
Molecular Weight	523.6 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	13
Exact Mass	523.24174638 g/mol
Monoisotopic Mass	523.24174638 g/mol
Topological Polar Surface Area	155 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	533
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2