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Milbemycin A3

CAT: 0013-GTR19191882-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19191882-01Size:1 mg
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Description
Milbemycin A3 is a macrocyclic lactone spiroketal produced by Streptomyces hygroscopicus subsp. aureolacrimosus. It acts as a glutamate and GABA-gated chloride channel agonist, making it a useful research tool for studying anthelmintic and insecticidal mechanisms in vitro and in vivo against nematodes and arthropods.
CAS Number
51596-10-2
Field of Research
Neuroscience, Pharmacology & Drug Discovery
Smiles
C[C@H] (C/C (C) =C/C[C@]1 ([H]) C[C@] ([H]) (O2) C[C@]3 (CC[C@H] (C) [C@@H] (C) O3) O1) /C=C\C=C (CO4) /[C@@] ([C@@]4 ([H]) [C@H] (O) C (C) =C5) (O) [C@]5 ([H]) C2=O
Molecular Formula
C31H44O7
Molecular Weight
528.69
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(6R,25R)-5-O-Demethyl-28-deoxy-6,28-epoxy-25-methylmilbemycin B

Milbemycin A3 is a milbemycin.

CAS Number51596-10-2
PubChem CID9828343
IUPAC Name(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-5',6',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
Molecular FormulaC31H44O7
Molecular Weight528.7
XLogP3.1
Topological Polar Surface Area94.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count0
Heavy Atom Count38
Formal Charge0
Complexity1040
SMILES
C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)C/C=C(/C[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)\C)O[C@@H]1C
InChI
InChI=1S/C31H44O7/c1-18-7-6-8-23-17-35-28-27(32)21(4)14-26(31(23,28)34)29(33)36-25-15-24(10-9-19(2)13-18)38-30(16-25)12-11-20(3)22(5)37-30/h6-9,14,18,20,22,24-28,32,34H,10-13,15-17H2,1-5H3/b7-6+,19-9+,23-8+/t18-,20-,22+,24+,25-,26-,27+,28+,30-,31+/m0/s1
InChIKey
ZLBGSRMUSVULIE-GSMJGMFJSA-N
Chemical Structure
2D Structure
2D structure of (6R,25R)-5-O-Demethyl-28-deoxy-6,28-epoxy-25-methylmilbemycin B
CAS: 51596-10-2
CID: 9828343
Formula: C31H44O7
MW: 528.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight528.7
XLogP33.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count0
Exact Mass528.30870374
Monoisotopic Mass528.30870374
Topological Polar Surface Area94.5 Ų
Heavy Atom Count38
Formal Charge0
Complexity1040
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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