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Ivermectin impurity I

CAT: 0926-II167729-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-II167729-01Size:5 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
(2,3-Didehydro-5-O-demethyl-3,4,22,23-tetrahydro avermectin A1a (Ä2,3H2B1a)
Smiles
CC[C@H] (C) [C@@H]1[C@H] (CC[C@@]2 (O1) C[C@@H]3C[C@H] (O2) CC=C ([C@H] ([C@H] (C=CC=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
Molecular Formula
C48H74O14
Molecular Weight
875.09 g/mol
Controlled
No

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
Loading 3D structure...
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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