U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C49H75NO13.C7H6O2
Molecular Weight 1008.2422
Optical Activity UNSPECIFIED
Defined Stereocenters 20 / 20
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of EMAMECTIN B1A BENZOATE

SMILES

CC[C@]([H])(C)[C@]1([H])[C@@]([H])(C)C=C[C@]2(C[C@]3([H])C[C@@]([H])(C/C(/[H])=C(\C)/[C@]([H])([C@@]([H])(C)/C(/[H])=C(\[H])/C(/[H])=C/4\CO[C@]5([H])[C@@]([H])(C(=C[C@@]([H])(C(=O)O3)[C@]45O)C)O)O[C@@]6([H])C[C@@]([H])([C@]([H])([C@]([H])(C)O6)O[C@@]7([H])C[C@@]([H])([C@@]([H])([C@]([H])(C)O7)NC)OC)OC)O2)O1.c1ccc(cc1)C(=O)O

InChI

InChIKey=GCKZANITAMOIAR-PEZUHFCHSA-N
InChI=1S/C49H75NO13.C7H6O2/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39;8-7(9)6-4-2-1-3-5-6/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3;1-5H,(H,8,9)/b14-13+,28-16+,33-15+;/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,48+,49+;/m0./s1

HIDE SMILES / InChI

Molecular Formula C49H75NO13
Molecular Weight 886.1206
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 20 / 20
E/Z Centers 0
Optical Activity UNSPECIFIED

Molecular Formula C7H6O2
Molecular Weight 122.1216
Charge 0
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 Sat Jun 26 12:56:30 UTC 2021
Edited
by admin
on Sat Jun 26 12:56:30 UTC 2021
Record UNII
540MVT736Z
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
EMAMECTIN B1A BENZOATE
Common Name English
4''-DEOXY-4''-EPI-METHYLAMINOAVERMECTIN B1A BENZOATE SALT
Common Name English
4''-DEOXY-4''-EPIMETHYLAMINOAVERMECTIN B1A BENZOATE
Common Name English
AVERMECTIN A1A, 5-O-DEMETHYL-4''-DEOXY-4''-(METHYLAMINO)-, (4''R)-, BENZOATE (SALT)
Common Name English
EMAMECTIN COMPONENT B1A BENZOATE
Common Name English
AVERMECTIN A1A, 5-O-DEMETHYL-4''-DEOXY-4''-(METHYLAMINO)-, (4''R)-, BENZOATE (1:1)
Common Name English
Code System Code Type Description
FDA UNII
540MVT736Z
Created by admin on Sat Jun 26 12:56:30 UTC 2021 , Edited by admin on Sat Jun 26 12:56:30 UTC 2021
PRIMARY
EPA CompTox
138511-97-4
Created by admin on Sat Jun 26 12:56:30 UTC 2021 , Edited by admin on Sat Jun 26 12:56:30 UTC 2021
PRIMARY
PUBCHEM
11643729
Created by admin on Sat Jun 26 12:56:30 UTC 2021 , Edited by admin on Sat Jun 26 12:56:30 UTC 2021
PRIMARY
CAS
138511-97-4
Created by admin on Sat Jun 26 12:56:30 UTC 2021 , Edited by admin on Sat Jun 26 12:56:30 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE
PARENT -> SALT/SOLVATE