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Ivermectin 8alpha-Hydroxy B1a

CAT: 1596-AR-I02916-06Size: 250 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-I02916-06Size:250 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
127468-07-9
Molecular Formula
C48H74O15
Molecular Weight
891.09
API Name
Ivermectin

Chemical Information

5-O-demethyl-22,23-dihydro-28-hydroxy-Avermectin A1a
CAS Number127468-07-9
PubChem CID154728654
IUPAC Name(1R,4S,5'S,6R,6'R,8R,10Z,12S,13S,14Z,20R,21R,24S)-6'-[(2S)-butan-2-yl]-18,21,24-trihydroxy-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
Molecular FormulaC48H74O15
Molecular Weight891.1
XLogP3.6
Topological Polar Surface Area190
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count15
Rotatable Bond Count8
Heavy Atom Count63
Formal Charge0
Complexity1710
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=C4C(O[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)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/C48H74O15/c1-11-24(2)42-27(5)17-18-47(63-42)23-32-20-31(62-47)16-15-26(4)41(59-38-22-36(55-10)43(30(8)57-38)60-37-21-35(54-9)40(50)29(7)56-37)25(3)13-12-14-33-45(51)61-44-39(49)28(6)19-34(46(52)58-32)48(33,44)53/h12-15,19,24-25,27,29-32,34-45,49-51,53H,11,16-18,20-23H2,1-10H3/b13-12-,26-15-,33-14?/t24-,25-,27-,29-,30-,31+,32-,34-,35-,36-,37-,38-,39+,40-,41-,42+,43-,44+,45?,47+,48+/m0/s1
InChIKey
RLNMDGFQWNQJFT-HATZWMPFSA-N
Chemical Structure
2D Structure
2D structure of 5-O-demethyl-22,23-dihydro-28-hydroxy-Avermectin A1a
CAS: 127468-07-9
CID: 154728654
Formula: C48H74O15
MW: 891.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight891.1
XLogP33.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count15
Rotatable Bond Count8
Exact Mass890.50277165
Monoisotopic Mass890.50277165
Topological Polar Surface Area190 Ų
Heavy Atom Count63
Formal Charge0
Complexity1710
Isotope Atom Count0
Defined Atom Stereocenter Count20
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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