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Details

Stereochemistry ABSOLUTE
Molecular Formula C48H73NO13.C7H6O2
Molecular Weight 994.2156
Optical Activity UNSPECIFIED
Defined Stereocenters 19 / 19
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of EMAMECTIN B1B BENZOATE

SMILES

CC(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=ISGYOHXFFCGHKT-WVYDVIEQSA-N
InChI=1S/C48H73NO13.C7H6O2/c1-25(2)42-28(5)17-18-47(62-42)23-34-20-33(61-47)16-15-27(4)43(26(3)13-12-14-32-24-55-45-41(50)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-11)44(31(8)57-39)60-38-21-36(53-10)40(49-9)30(7)56-38;8-7(9)6-4-2-1-3-5-6/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,16,20-24H2,1-11H3;1-5H,(H,8,9)/b13-12+,27-15+,32-14+;/t26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41+,42+,43-,44-,45+,47+,48+;/m0./s1

HIDE SMILES / InChI

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

Molecular Formula C48H73NO13
Molecular Weight 872.094
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 19 / 19
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 10:54:16 UTC 2021
Edited
by admin
on Sat Jun 26 10:54:16 UTC 2021
Record UNII
NDS0BR52RS
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
EMAMECTIN B1B BENZOATE
Common Name English
4''-DEOXY-4''-EPI-METHYLAMINOAVERMECTIN B1B BENZOATE SALT
Common Name English
EMAMECTIN COMPONENT B1B BENZOATE
Common Name English
AVERMECTIN A1A, 5-O-DEMETHYL-25-DE(1-METHYLPROPYL)-4''-DEOXY-4''-(METHYLAMINO)-25-(1-METHYLETHYL)-, (4''R)-, BENZOATE (SALT)
Common Name English
4''-DEOXY-4''-EPI(METHYLAMINO)AVERMECTIN B1B BENZOIC ACID SALT
Common Name English
Code System Code Type Description
CAS
138511-98-5
Created by admin on Sat Jun 26 10:54:16 UTC 2021 , Edited by admin on Sat Jun 26 10:54:16 UTC 2021
PRIMARY
PUBCHEM
71587503
Created by admin on Sat Jun 26 10:54:16 UTC 2021 , Edited by admin on Sat Jun 26 10:54:16 UTC 2021
PRIMARY
FDA UNII
NDS0BR52RS
Created by admin on Sat Jun 26 10:54:16 UTC 2021 , Edited by admin on Sat Jun 26 10:54:16 UTC 2021
PRIMARY
EPA CompTox
138511-98-5
Created by admin on Sat Jun 26 10:54:16 UTC 2021 , Edited by admin on Sat Jun 26 10:54:16 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE
PARENT -> SALT/SOLVATE