EMAMECTIN B1B BENZOATE

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 Search

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

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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

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