Ivermectin B1a

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Systematic / IUPAC Name: (1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2S)-2-Butanyl]-21',24'-dihydroxy-5,11',13',22'-tetramethyl-2'-oxo-3,4,5,6-tetrahydrospiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.1~4,8~ 0~20,24~]pentacosa[10,14,16,22]tetraen]-12'-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-α-L-arabino-hexopyranosyl)-3-O-methyl-α-L-arabino-hexopyranoside

ID: Reference4955

Other Names: 22,23-Dihydroavermectin B1a;
Avermectin H2B1a;
Dihydroavermectin B1a;
Ivermectin;
(2ae,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17ar,20R,20ar,20bs)-6'-[(2S)-Butan-2-Yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-Pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-Yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-α-L-arabino-hexopyranosyl)-3-O-methyl-α-L-arabino-hexopyranoside ; more

Formula: C48H74O14

Class: Pesticides/Herbicides Excipients/Additives/Colorants Therapeutics/Prescription Drugs

Spectral Data

Ivermectin B1a mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

View Mass Spectra

Available MS Data

Used Instruments Q Exactive Orbitrap
No. of Spectral Trees 1
No. of Spectra 117
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 6/4/2016 12:15:08 PM
View Mass Spec Data > >

Identificators

InChI InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1
InChI Key AZSNMRSAGSSBNP-XPNPUAGNSA-N
Canonical SMILES CCC(C)C1C(CCC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C
CAS
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Other Names 22,23-Dihydroavermectin B1a;
Avermectin H2B1a;
Dihydroavermectin B1a;
Ivermectin;
(2ae,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17ar,20R,20ar,20bs)-6'-[(2S)-Butan-2-Yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-Pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-Yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-α-L-arabino-hexopyranosyl)-3-O-methyl-α-L-arabino-hexopyranoside;
5-O-Demethyl-22,23-dihydroavermectin A1a;
Avermectin A1a, 5-O-demethyl-22,23-dihydro-

In Other Databases

Wikipedia Ivermectin
PubChem 6321424
ChemSpider 16736314
ChEBI CHEBI:63941
ChEMBL CHEMBL263291