Ivermectin B1a

C₄₈H₇₄O₁₄CAS 71827-03-7875.11 g/mol

Open in Covalent MOL file

Acetal Alcohol Alkene Ester Ether Lactone

Properties

Molecular formula: C₄₈H₇₄O₁₄
Molar mass: 875.11 g/mol
Exact mass: 874.5079 Da
logP: 5.60Crippen estimate
Polar surface area: 170.1 Å²
H-bond donors / acceptors: 3 / 14
Rotatable bonds: 8
Stereocentres: S, R, S, R, S, R, S, S, R, S, R, R, R, S, S, S, S, S, S, Sin SMILES atom order
Double bonds: E, E, EE/Z, in SMILES order

Hazards

Danger

H300 Fatal if swallowed100% of notifiers
H312 Harmful in contact with skin96.3% of notifiers
H361 Suspected of damaging fertility or the unborn child100% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure96.3% of notifiers
H400 Very toxic to aquatic life100% of notifiers

Aggregated from 27 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P264, P270, P273, P280, P301+P316, P302+P352, P317, P318, P319, P321, P330, P362+P364, P391, P405, P501

Identifiers

CAS number

71827-03-7

SMILES

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

InChIKey

AZSNMRSAGSSBNP-XPNPUAGNSA-N

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

15 names · show all

(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-Butan-2-yl]-21,24-dihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
Dihydroavermectin B1a
22,23-Dihydroavermectin B1a
Avermectin H2B1a
5-O-Demethyl-22,23-dihydroavermectin A1a
H2B1a
Avermectin A1a, 5-O-demethyl-22,23-dihydro-
Ivermectin component B1a
Ivermectin B1a-d2
IVM
Dihydro avermectin Bla
71827-03-7 (Unlabelled)
5-O-Demethyl-22,23-dihydro-avermectin A1a
5-O-Demethyl-22,23-dihydro-avermectin A1a-D2
Avermectin A1a, 22,23-dihydro-5-O-demethyl-

Work with Ivermectin B1a

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Avermectin B1A65195-55-382 % similar Abamectin71751-41-279 % similar Doramectin117704-25-374 % similar Emamectin119791-41-272 % similar Selamectin220119-17-569 % similar Emamectin benzoate137512-74-464 % similar Emamectin benzoate155569-91-864 % similar Eprinomectin123997-26-264 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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