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Ivermectin B1b

CAT: 0931-T37748-01Size: 500 µgDry Ice: NoHazardous: No
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CAT#:0931-T37748-01Size:500 µg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
70209-81-3
Target
Others, SARS-CoV, Parasite
Related Pathways
Microbiology/Virology, Others
Bioactivity
Ivermectin B1b is the minor component and produces antiparasitic activity by binding to glutamate-gated chloride channels expressed on nematode neurons and pharyngeal muscle cells, inducing irreversible channel opening and very long-lasting hyperpolarization/depolarization of the neuron/muscle cell, thereby blocking further function.
Smiles
[H][C@@]12OC\C3=C\C=C/[C@H](C)[C@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)\C(C)=C/C[C@]4([H])C[C@@]([H])(C[C@]5(CC[C@H](C)[C@H](O5)C(C)C)O4)OC(=O)[C@]([H])(C=C(C)[C@H]1O)[C@@]23O |c:6,35,t:4,62|
Molecular Formula
C47H72O14
Molecular Weight
861.079
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Avermectin A1a, 5-O-demethyl-25-de(1-methylpropyl)-22,23-dihydro-25-(1-methylethyl)-

22,23-dihydroavermectin B1b is a macrocyclic lactone that is avermectin B1b in which the double bond present in the spirocyclic ring system has been reduced to a single bond. It is the minor component of ivermectin. It is a macrocyclic lactone and a spiroketal. It is functionally related to an avermectin B1b.

CAS Number70209-81-3
PubChem CID6321425
IUPAC Name(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-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-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
Molecular FormulaC47H72O14
Molecular Weight861.1
XLogP3.8
Topological Polar Surface Area170
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Heavy Atom Count61
Formal Charge0
Complexity1660
SMILES
C[C@H]1CC[C@]2(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)O[C@@H]1C(C)C
InChI
InChI=1S/C47H72O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,18,24-25,27,29-30,32-44,48-49,51H,15-17,19-23H2,1-10H3/b12-11+,26-14+,31-13+/t25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m0/s1
InChIKey
VARHUCVRRNANBD-PVVXTEPVSA-N
Chemical Structure
2D Structure
2D structure of Avermectin A1a, 5-O-demethyl-25-de(1-methylpropyl)-22,23-dihydro-25-(1-methylethyl)-
CAS: 70209-81-3
CID: 6321425
Formula: C47H72O14
MW: 861.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight861.1
XLogP33.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Exact Mass860.49220697
Monoisotopic Mass860.49220697
Topological Polar Surface Area170 Ų
Heavy Atom Count61
Formal Charge0
Complexity1660
Isotope Atom Count0
Defined Atom Stereocenter Count19
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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