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Ivermectin Monosaccharide

CAT: 1596-AR-I03051-03Size: 50 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-I03051-03Size:50 Units
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CAS Number
123997-64-8
Synonyms
(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R) -6'-[ (2S) -butan-2-yl]-21,24-dihydroxy-12-[ (2R,4S,5S,6S) -5-hydroxy-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
Molecular Formula
C41H62O11
Molecular Weight
730.9
API Name
Ivermectin

Chemical Information

CID 126456000
CAS Number123997-64-8
PubChem CID126456000
IUPAC Name(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R)-6'-[(2S)-butan-2-yl]-21,24-dihydroxy-12-[(2R,4S,5S,6S)-5-hydroxy-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
Molecular FormulaC41H62O11
Molecular Weight730.9
XLogP3.7
Topological Polar Surface Area142
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Heavy Atom Count52
Formal Charge0
Complexity1410
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]5C4([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)OC)\C)C
InChI
InChI=1S/C41H62O11/c1-9-22(2)37-25(5)15-16-40(52-37)20-30-18-29(51-40)14-13-24(4)36(50-33-19-32(46-8)35(43)27(7)48-33)23(3)11-10-12-28-21-47-38-34(42)26(6)17-31(39(44)49-30)41(28,38)45/h10-13,17,22-23,25,27,29-38,42-43,45H,9,14-16,18-21H2,1-8H3/b11-10+,24-13+,28-12+/t22-,23-,25-,27-,29+,30-,31-,32-,33-,34+,35-,36-,37+,38+,40+,41?/m0/s1
InChIKey
IDRWWNAYSYRQBV-RANFAGGCSA-N
Chemical Structure
2D Structure
2D structure of CID 126456000
CAS: 123997-64-8
CID: 126456000
Formula: C41H62O11
MW: 730.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight730.9
XLogP33.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Exact Mass730.42921279
Monoisotopic Mass730.42921279
Topological Polar Surface Area142 Ų
Heavy Atom Count52
Formal Charge0
Complexity1410
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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