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Milbemycin β3

CAT: 0931-TN10375-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TN10375-01Size:10 mg
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CAS Number
56198-39-1
Target
Antibiotic, Antibacterial
Related Pathways
Microbiology/Virology
Bioactivity
Milbemycin β3 is a macrolide antibiotic effective as an insecticide against agricultural pests such as harmful insects, aphids, and larvae.
Smiles
C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)C/C=C(/C[C@H](/C=C\C=C(\C4=C(C=C(C(=C4)O)C)C(=O)O3)/C)C)\C)O[C@@H]1C
Molecular Formula
C31H42O5
Molecular Weight
494.662
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Milbemycin beta3

Milbemycin beta3 is a milbemycin.

CAS Number56198-39-1
PubChem CID71300428
IUPAC Name(5'S,6'R,10E,12E,14R,16E,19R,21R)-7-hydroxy-5',6,6',10,14,16-hexamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one
Molecular FormulaC31H42O5
Molecular Weight494.7
XLogP7
Topological Polar Surface Area65
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Heavy Atom Count36
Formal Charge0
Complexity874
SMILES
C[C@H]1CC[C@]2(CC3C[C@H](O2)C/C=C(/C[C@H](/C=C/C=C(/C4=C(C=C(C(=C4)O)C)C(=O)O3)\C)C)\C)O[C@@H]1C
InChI
InChI=1S/C31H42O5/c1-19-8-7-9-22(4)27-17-29(32)23(5)15-28(27)30(33)34-26-16-25(11-10-20(2)14-19)36-31(18-26)13-12-21(3)24(6)35-31/h7-10,15,17,19,21,24-26,32H,11-14,16,18H2,1-6H3/b8-7+,20-10+,22-9+/t19-,21-,24+,25+,26?,31-/m0/s1
InChIKey
PPMBESPRWFQXDF-KEMGXVBCSA-N
Chemical Structure
2D Structure
2D structure of Milbemycin beta3
CAS: 56198-39-1
CID: 71300428
Formula: C31H42O5
MW: 494.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight494.7
XLogP37
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Exact Mass494.30322444
Monoisotopic Mass494.30322444
Topological Polar Surface Area65 Ų
Heavy Atom Count36
Formal Charge0
Complexity874
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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