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Synopsis

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Also known as: 6014-81-9, Desmethylemetine dihydrobromide, Tjz43hc22f, (1r)-1-(((2s,3r,11bs)-3-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2h-benzo(a)quinolizin-2-yl)methyl)-1,2,3,4-tetrahydro-7-methoxy-6-isoquinolinol dihydrobromide, (1r)-1-[[(2s,3r,11bs)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1h-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol;dihydrobromide, 6-isoquinolinol, 1-(((2s,3r,11bs)-3-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2h-benzo(a)quinolizin-2-yl)methyl)-1,2,3,4-tetrahydro-7-methoxy-, hydrobromide (1:2), (1r)-

Molecular Formula

C₂₈H₄₀Br₂N₂O₄

Molecular Weight

628.4 g/mol

InChI Key

LBEHXAAQCILFGO-JBKGYMEJSA-N

FDA UNII

TJZ43HC22F

1 2D Structure

UNII-TJZ43HC22F

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol;dihydrobromide

2.1.2 InChI

InChI=1S/C28H38N2O4.2BrH/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23;;/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3;2*1H/t17-,20-,23+,24-;;/m0../s1

2.1.3 InChI Key

LBEHXAAQCILFGO-JBKGYMEJSA-N

2.1.4 Canonical SMILES

CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)O)OC)OC)OC.Br.Br

2.1.5 Isomeric SMILES

CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)O)OC)OC)OC.Br.Br

2.2 Other Identifiers

2.2.1 UNII

TJZ43HC22F

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 6014-81-9

2. Desmethylemetine Dihydrobromide

3. Tjz43hc22f

4. (1r)-1-(((2s,3r,11bs)-3-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2h-benzo(a)quinolizin-2-yl)methyl)-1,2,3,4-tetrahydro-7-methoxy-6-isoquinolinol Dihydrobromide

5. (1r)-1-[[(2s,3r,11bs)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1h-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol;dihydrobromide

6. 6-isoquinolinol, 1-(((2s,3r,11bs)-3-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2h-benzo(a)quinolizin-2-yl)methyl)-1,2,3,4-tetrahydro-7-methoxy-, Hydrobromide (1:2), (1r)-

7. Unii-tjz43hc22f

8. Cephaeline Hydrobromide [who-dd]

9. Cephaelin Dihydrobromide

10. Dtxsid70208879

11. Q27289993

2.4 Create Date

2013-07-08

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₄₀Br₂N₂O₄
Molecular Weight	628.4 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	628.13343 g/mol
Monoisotopic Mass	626.13548 g/mol
Topological Polar Surface Area	63.2 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	664
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

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