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Ivermectin Impurity K

CAT: 1596-AR-I02059-03Size: 100 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-I02059-03Size:100 Units
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CAS Number
74567-01-4
Synonyms
(4R) and (4S) -5-O-Demethyl-3,4,22,23-tetrahydroavermectin A1; Ivermectin EP Impurity K; 3,4-Dihydro Ivermectin
Molecular Formula
C48H76O14
Molecular Weight
877.13
API Name
Ivermectin

Chemical Information

3,4-Dihydro Ivermectin
CAS Number74567-01-4
PubChem CID131884468
IUPAC Name(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-triene-6,2'-oxane]-2-one
Molecular FormulaC48H76O14
Molecular Weight877.1
XLogP4.8
Topological Polar Surface Area170
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Heavy Atom Count62
Formal Charge0
Complexity1620
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](CC([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
InChI
InChI=1S/C48H76O14/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/h12-15,25-26,28-31,33-45,49-50,52H,11,16-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,29?,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1
InChIKey
ACNNVMSFKOFXPD-LMGLRRKJSA-N
Chemical Structure
2D Structure
2D structure of 3,4-Dihydro Ivermectin
CAS: 74567-01-4
CID: 131884468
Formula: C48H76O14
MW: 877.1
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight877.1
XLogP34.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Exact Mass876.52350709
Monoisotopic Mass876.52350709
Topological Polar Surface Area170 Ų
Heavy Atom Count62
Formal Charge0
Complexity1620
Isotope Atom Count0
Defined Atom Stereocenter Count20
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes