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Details

Stereochemistry ABSOLUTE
Molecular Formula C47H72O14
Molecular Weight 861.068
Optical Activity UNSPECIFIED
Defined Stereocenters 20 / 20
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 3''-DESMETHYL-IVERMECTIN B1A

SMILES

CC[C@]([H])(C)[C@]1([H])[C@@]([H])(C)CC[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)O)O)OC)O2)O1

InChI

InChIKey=NMQZPTGPMUJFGY-LPVPJCRESA-N
InChI=1S/C47H72O14/c1-10-24(2)42-27(5)16-17-46(61-42)22-33-19-32(60-46)15-14-26(4)41(58-38-21-36(53-9)43(30(8)56-38)59-37-20-35(48)40(50)29(7)55-37)25(3)12-11-13-31-23-54-44-39(49)28(6)18-34(45(51)57-33)47(31,44)52/h11-14,18,24-25,27,29-30,32-44,48-50,52H,10,15-17,19-23H2,1-9H3/b12-11+,26-14+,31-13+/t24-,25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41-,42+,43-,44+,46+,47+/m0/s1

HIDE SMILES / InChI

Molecular Formula C47H72O14
Molecular Weight 861.068
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 20 / 20
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 07:17:55 UTC 2021
Edited
by admin
on Sat Jun 26 07:17:55 UTC 2021
Record UNII
G36RGK72LA
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
3''-DESMETHYL-IVERMECTIN B1A
Common Name English
3''-O-DESMETHYLDIHYDROAVERMECTIN B1A
Common Name English
3''-O-DESMETHYL-H2B1A
Common Name English
AVERMECTIN A1A, 3'',5-DI-O-DEMETHYL-22,23-DIHYDRO-
Common Name English
Code System Code Type Description
PUBCHEM
155491110
Created by admin on Sat Jun 26 07:17:55 UTC 2021 , Edited by admin on Sat Jun 26 07:17:55 UTC 2021
PRIMARY PUBCHEM
FDA UNII
G36RGK72LA
Created by admin on Sat Jun 26 07:17:55 UTC 2021 , Edited by admin on Sat Jun 26 07:17:55 UTC 2021
PRIMARY
Related Record Type Details
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