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Ivermectin EP Impurity I (4S-Isomer)

CAT: 1299-RM-I221827-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-I221827-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1135339-49-9
Synonyms
Avermectin A1a, 2,3-didehydro-5-O-demethyl-3,4,22,23-tetrahydro-, (4S) -; (4S) -2,3-Didehydro-5-O-demethyl-3,4,22,23-tetrahydroavermectin A1a
Molecular Formula
C48H74O14
Molecular Weight
875.11
Target Alternative Name
Ivermectin
Product Name Synonym
Avermectin A1a,2,3-didehydro-5-O-demethyl-3,4,22,23-tetrahydro-, (4S) -; (4S) -2,3-Didehydro-5-O-demethyl-3,4,22,23-tetrahydroavermectin A1a

Chemical Information

rac-2,3-Dehydro-3,4-dihydro Ivermectin
CAS Number1135339-49-9
PubChem CID137699419
IUPAC Name(4S,5'S,6R,6'R,8R,10Z,12S,13S,14Z,20R,21R,24R)-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-1(23),10,14,16-tetraene-6,2'-oxane]-2-one
Molecular FormulaC48H74O14
Molecular Weight875.1
XLogP4.8
Topological Polar Surface Area170
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Heavy Atom Count62
Formal Charge0
Complexity1680
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=C4CO[C@H]5[C@@]4(C(=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/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/h12-15,19,25-26,28-31,33-34,36-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12-,27-15-,32-14?/t25-,26-,28-,29?,30-,31-,33+,34-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1
InChIKey
AZSRBVAPBFWEGT-ZWGVILGGSA-N
Chemical Structure
2D Structure
2D structure of rac-2,3-Dehydro-3,4-dihydro Ivermectin
CAS: 1135339-49-9
CID: 137699419
Formula: C48H74O14
MW: 875.1
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight875.1
XLogP34.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Exact Mass874.50785703
Monoisotopic Mass874.50785703
Topological Polar Surface Area170 Ų
Heavy Atom Count62
Formal Charge0
Complexity1680
Isotope Atom Count0
Defined Atom Stereocenter Count19
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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AR-D02118-01Dolutegravir Impurity 2 ((4S,12aR Isomer) )
II167731-01Ivermectin Impurity K
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