ATRACURIUM BESYLATE, (1S,2R,1'S,2'R)-(±)-

Details

Stereochemistry	RACEMIC
Molecular Formula	C53H72N2O12.2C6H5O3S
Molecular Weight	1243.479
Optical Activity	( + / - )
Defined Stereocenters	4 / 4
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of ATRACURIUM BESYLATE, (1S,2R,1'S,2'R)-(±)-

Structure Search

SMILES

[O-]S(=O)(=O)C1=CC=CC=C1.[O-]S(=O)(=O)C2=CC=CC=C2.COC3=C(OC)C=C(C[C@H]4C5=CC(OC)=C(OC)C=C5CC[N@+]4(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]6(C)CCC7=CC(OC)=C(OC)C=C7[C@@H]6CC8=CC(OC)=C(OC)C=C8)C=C3

InChI

InChIKey=XXZSQOVSEBAPGS-WIAUSSBUSA-L

InChI=1S/C53H72N2O12.2C6H6O3S/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6;2*7-10(8,9)6-4-2-1-3-5-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3;2*1-5H,(H,7,8,9)/q+2;;/p-2/t42-,43-,54+,55+;;/m0../s1

HIDE SMILES / InChI

Molecular Formula	C53H72N2O12
Molecular Weight	929.145
Charge	2
Count

Stereochemistry	RACEMIC
Additional Stereochemistry	No
Defined Stereocenters	2 / 4
E/Z Centers	0
Optical Activity	UNSPECIFIED

Molecular Formula	C6H5O3S
Molecular Weight	157.167
Charge	-1
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Fri Dec 15 15:49:01 GMT 2023` Edited by `admin` on `Fri Dec 15 15:49:01 GMT 2023`
Record UNII	7K8HW7B7OP
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ATRACURIUM BESYLATE, (1S,2R,1'S,2'R)-(±)-

Common Name

English

RAC-(1S,2R,1'S,2'R)-2,2'-(PENTANE-1,5-DIYLBIS(OXY(3-OXOPROPANE-3,1-DIYL)))BIS(1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXY-2-METHYL-1,2,3,4-TETRAHYDROISOQUINOLINIUM) BISBENZENESULFONATE

Common Name

English

Code System Code Type Description

PUBCHEM

73416100

Created by admin on Fri Dec 15 15:49:01 GMT 2023 , Edited by admin on Fri Dec 15 15:49:01 GMT 2023

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CAS

1599467-99-8

Created by admin on Fri Dec 15 15:49:01 GMT 2023 , Edited by admin on Fri Dec 15 15:49:01 GMT 2023

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FDA UNII

7K8HW7B7OP

Created by admin on Fri Dec 15 15:49:01 GMT 2023 , Edited by admin on Fri Dec 15 15:49:01 GMT 2023

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