CAS 96687-52-4

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Also known as: 96687-52-4, Cisatracurium oxalate, Atracurium besylate ep impurity b (oxalate salt), Cis-atracurium oxalate, 5-[3-[(1r)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1h-isoquinolin-2-yl]propanoyloxy]pentyl 3-[(1r)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1h-isoquinolin-2-yl]propanoate;oxalic acid, (1r,1'r)-2,2'-(3,11-dioxo-4,10-dioxatridecamethylene)-bis-(1,2,3,4-tetrahydro-6,7-dimethoxy-1-veratrylisoquindline)-dioxalate

Molecular Formula

C₅₅H₇₀N₂O₂₀

Molecular Weight

1079.1 g/mol

InChI Key

NGJVDNJEQWIMBU-DBGKOQSZSA-N

1 2D Structure

CAS 96687-52-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-[3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoyloxy]pentyl 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoate;oxalic acid

2.1.2 InChI

InChI=1S/C51H66N2O12.2C2H2O4/c1-56-42-14-12-34(28-44(42)58-3)26-40-38-32-48(62-7)46(60-5)30-36(38)16-20-52(40)22-18-50(54)64-24-10-9-11-25-65-51(55)19-23-53-21-17-37-31-47(61-6)49(63-8)33-39(37)41(53)27-35-13-15-43(57-2)45(29-35)59-4;2*3-1(4)2(5)6/h12-15,28-33,40-41H,9-11,16-27H2,1-8H3;2*(H,3,4)(H,5,6)/t40-,41-;;/m1../s1

2.1.3 InChI Key

NGJVDNJEQWIMBU-DBGKOQSZSA-N

2.1.4 Canonical SMILES

COC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2CCC(=O)OCCCCCOC(=O)CCN4CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)OC)OC)OC.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O

2.1.5 Isomeric SMILES

COC1=C(C=C(C=C1)C[C@@H]2C3=CC(=C(C=C3CCN2CCC(=O)OCCCCCOC(=O)CCN4CCC5=CC(=C(C=C5[C@H]4CC6=CC(=C(C=C6)OC)OC)OC)OC)OC)OC)OC.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 96687-52-4

2. Cisatracurium Oxalate

3. Atracurium Besylate Ep Impurity B (oxalate Salt)

4. Cis-atracurium Oxalate

5. 5-[3-[(1r)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1h-isoquinolin-2-yl]propanoyloxy]pentyl 3-[(1r)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1h-isoquinolin-2-yl]propanoate;oxalic Acid

6. (1r,1'r)-2,2'-(3,11-dioxo-4,10-dioxatridecamethylene)-bis-(1,2,3,4-tetrahydro-6,7-dimethoxy-1-veratrylisoquindline)-dioxalate

7. Schembl8949609

8. Wda68752

9. Mfcd11973631

10. Bs-50869

11. Cs-0186139

12. F15234

13. Q-101019

14. (1r,1r)-2,2-(3,11-dioxo-4,10-dioxatridecamethylene)-bis-(1,2,3,4-tetrahydro-6,7-dimethoxy-1-veratrylisoquindline)-dioxalate

15. (r)-pentane-1,5-diylbis(3-((r)-1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-2(1h)-yl)propanoate)dioxalate

2.3 Create Date

2014-04-04

3 Chemical and Physical Properties

Molecular Formula	C₅₅H₇₀N₂O₂₀
Molecular Weight	1079.1 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	22
Rotatable Bond Count	28
Exact Mass	1078.45219263 g/mol
Monoisotopic Mass	1078.45219263 g/mol
Topological Polar Surface Area	282 Å²
Heavy Atom Count	77
Formal Charge	0
Complexity	1370
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3