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Ivermectin B1a

CAT: 0931-T21727-04Size: 1 mL - 10 mM (in DMSO)Dry Ice: NoHazardous: No
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CAT#:0931-T21727-04Size:1 mL - 10 mM (in DMSO)
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
71827-03-7
Target
SARS-CoV, Parasite
Related Pathways
Microbiology/Virology
Purity
≥98%
Bioactivity
Ivermectin B1a is the major (80%) component of commercially available ivermectin and a derivative of Avermectin B1a.
Smiles
CCC(C)C1OC2(CCC1C)CC1CC(C\C=C(C)\C(OC3CC(OC)C(OC4CC(OC)C(O)C(C)O4)C(C)O3)C(C)\C=C\C=C3/COC4C(O)C(C)=CC(C(=O)O1)C34O)O2
Molecular Formula
C48H74O14
Molecular Weight
875.09
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Ivermectin B1a

LSM-5397 is a milbemycin.

CAS Number71827-03-7
PubChem CID6321424
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-10,14,16,22-tetraene-6,2'-oxane]-2-one
Molecular FormulaC48H74O14
Molecular Weight875.1
XLogP4.1
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=C/4\CO[C@H]5[C@@]4([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[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/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1
InChIKey
AZSNMRSAGSSBNP-XPNPUAGNSA-N
Chemical Structure
2D Structure
2D structure of Ivermectin B1a
CAS: 71827-03-7
CID: 6321424
Formula: C48H74O14
MW: 875.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight875.1
XLogP34.1
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 Count20
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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