Basic Searches
Searches without any special characters (listed below) will return items that contain the exact value(s) entered in the search field. This means that searching for "ASPIRIN CALCIUM" won't return any items that have "ASPIRIN GLYCINE CALCIUM" because the search term doesn't match exactly.
Boolean Operators
OR - searches with terms separated by " OR " will return items that contain any of the terms in the search.
Example: "ASPIRIN" OR "CALCIUM" will return items that have strings like "ASPIRIN GLYCINE" and "GLYCINE CALCIUM" because they contain at least one of the terms in the search.

AND - searches with terms separated by " AND " will return items that contain all the terms in the search.
Example: "ASPIRIN" AND "CALCIUM" won't return items that have strings "ASPIRIN GLYCINE" and "GLYCINE CALCIUM" because neither contain both terms, but it will return "ASPIRIN GLYCINE CALCIUM" because it contains both search terms.
version 2.7.1
Substance Class Chemical
Record UNII
81NKC0O7PC
Record Status Validated
Record Version
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Details

Stereochemistry ACHIRAL
Molecular Formula C53H72N2O12.2C6H5O3S
Molecular Weight 1243.479
Optical Activity ( + / - )
Defined Stereocenters 4 / 4
E/Z Centers 0
Charge 0
Created by admin on Wed Aug 04 06:03:28 EDT 2021
Edited by admin on Wed Aug 04 06:03:28 EDT 2021
Structure of ATRACURIUM BESYLATE, (1R,2R,1'S,2'S)-

Systematic Names:

  • None recorded

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

XXZSQOVSEBAPGS-UDVWXPNDSA-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+;;
Name Type Language Details Access References
ATRACURIUM BESYLATE, (1R,2R,1'S,2'S)-
Common Name
English  
RAC-(1R,2R,1'S,2'S)-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
Systematic Name
English  
ISOQUINOLINIUM, 2,2'-(1,5-PENTANEDIYLBIS(OXY(3-OXO-3,1-PROPANEDIYL)))BIS(1-((3,4-DIMETHOXYPHENYL)METHYL)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYL-, (1R,1'S,2R,2'S)-REL-, DIBENZENESULFONATE
Systematic Name
English  
Code System Code Type Description Access References
CAS
1599467-95-4
Created by admin on Wed Aug 04 06:03:28 EDT 2021 , Edited by admin on Wed Aug 04 06:03:28 EDT 2021
ALTERNATIVE
CAS
96946-50-8
Created by admin on Wed Aug 04 06:03:28 EDT 2021 , Edited by admin on Wed Aug 04 06:03:28 EDT 2021
PRIMARY
FDA UNII
81NKC0O7PC
Created by admin on Wed Aug 04 06:03:28 EDT 2021 , Edited by admin on Wed Aug 04 06:03:28 EDT 2021
PRIMARY
PUBCHEM
53385495
Created by admin on Wed Aug 04 06:03:28 EDT 2021 , Edited by admin on Wed Aug 04 06:03:28 EDT 2021
PRIMARY

This substance is a component of the following mixtures:

Note Access References
[Validation]WARNING:Substance CISATRACURIUM BESYLATE (ID: c802653d-ec2e-407c-822a-56dbe709c7fa) is a possible duplicate

[80YS8O1MBS]CISATRACURIUM BESYLATE
[Validation]WARNING:Each fragment should be present as a separate record in the database. Please register: [O-]S(=O)(=O)C1=CC=CC=C1
[Validation]WARNING:This fragment is present as a separate record in the database but in a different form. Please register: COC1=CC2=C(C=C1OC)[C@H](CC3=CC(OC)=C(OC)C=C3)[N+](C)(CCC(=O)OCCCCCOC(=O)CC[N+]4(C)CCC5=C(C=C(OC)C(OC)=C5)[C@H]4CC6=CC(OC)=C(OC)C=C6)CC2 as an individual substance
[Validation]WARNING:Substance ATRACURIUM BESYLATE, (1S,2R,1'S,2'R)-(+/-)- (ID: 85b9779d-65eb-436c-8303-5b35de01eb3e) is a possible duplicate

[7K8HW7B7OP]ATRACURIUM BESYLATE, (1S,2R,1'S,2'R)-(+/-)-
Created Wed Aug 04 06:03:28 EDT 2021
Created By admin
Last Edited Wed Aug 04 06:03:28 EDT 2021
Last Edited By admin
Index Source Text / Citation Source Type Tags Date Accessed File Access
1 STN STN (SCIFINDER)
2 SRS CODE IMPORT SRS NOMEN Fri Apr 28 15:04:52 EDT 2017
3 dump-public-2021-07-22_UPDATED.gsrs BATCH_IMPORT Wed Aug 04 06:03:26 EDT 2021
4 SRS import [81NKC0O7PC] SRS NOMEN Fri Apr 28 15:04:52 EDT 2017
5 STN SRS NOMEN
6 FDA_SRS SRS NOMEN PUBLIC_DOMAIN_RELEASE AUTO_SELECTED
7 STN STN (SCIFINDER)
8 GSRS System-generated Validation messages VALIDATION_MESSAGE Wed Aug 04 06:03:27 EDT 2021

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

Molecular Formula C53H72N2O122+
Molecular Weight 929.145
Charge 2
Count
Stereochemistry MIXED
Additional Stereochemistry No
Defined Stereocenters 2 / 4
E/Z Centers 0
Optical Activity UNSPECIFIED