25-Des((1E)-1,3-dimethylbut-1-enyl)-25-((1E)-1-methylprop-1-enyl)moxidectin
Basic information
- CAS
114041-32-6- Standard SMILES
C/C=C(\C)[C@H]1O[C@]2(C/C(=N\OC)[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2- InChIKey
VWNUJDDJQVXJMO-LZELGDSXSA-N- Molecular formula
- C35H49NO8
- Average molar mass
- 611.8 g/mol
- Monoisotopic mass
- 611.34581752
Names & identifiers
- Preferred name
- 25-Des((1E)-1,3-dimethylbut-1-enyl)-25-((1E)-1-methylprop-1-enyl)moxidectin
- IUPAC
- (1R,4S,4'E,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-6'-[(E)-but-2-en-2-yl]-21,24-dihydroxy-4'-methoxyimino-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
- English name
- Milbemycin B, 5-O-demethyl-28-deoxy-6,28-epoxy-23-(methoxyimino)-25-(1-methyl-1-propenyl)-, [6R,23E,25S(E)]- (9CI)
- Molecular formula
- C35H49NO8
- Molecular weight
- 611.78
Names & synonyms
Moxidectin EP Impurity A114041-32-6UNII-6SD47MN555Moxidectin specified impurity A6SD47MN55525-Des((1E)-1,3-dimethylbut-1-enyl)-25-((1E)-1-methylprop-1-enyl)moxidectinMilbemycin B, 5-O-demethyl-28-deoxy-6,28-epoxy-23-(methoxyimino)-25-(1-methyl-1-propenyl)-, (6R,23E,25S(E))-Moxidectin for veterinary use specified impurity A [EP]MOXIDECTIN IMPURITY AQ27265431MOXIDECTIN FOR VETERINARY USE IMPURITY A [EP IMPURITY]25-des[(1E)-1,3-dimethylbut-1-enyl]-25-[(1E)-1methylprop-1-enyl]moxidectin
Show more names
Moxicillin EP impurity AMoxidectin Impurity 1(Moxidectin EP Impurity A)25-des[(1E)-1,3-Dimethylbut-1-enyl]-25-[(1E)-1-methylprop-1-enyl]moxidectinMilbemycin B, 5-O-demethyl-28-deoxy-6,28-epoxy-23-(methoxyimino)-25-(1-methyl-1-propenyl)-, [6R,23E,25S(E)]- (9CI)
(2R,2a'E,2a1'S,4E,4'E,5S,6S,6'R,8'E,11'R,15'S,17a'R,20'R,20a'R)-6-((E)-but-2-en-2-yl)-2a1',20'-dihydroxy-4-(methoxyimino)-5,6',8',19'-tetramethyl-2a1',3,4,5,6,6',7',10',11',14',15',17a',20',20a'-tetradecahydro-2'H,17'H-spiro[pyran-2,13'-[11,15]methano[1,5]dioxacyclooctadecino[9,8,7-cd]benzofuran]-17'-one
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 116 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 2
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,300
Physicochemical properties
- Boiling point
- 779.8 · 779.8±70.0 °C(Predicted)
- Density
- 1.25 · 1.25±0.1 g/cm3(Predicted)
- pka
- 12.18 · 12.18±0.70(Predicted)
- InChIKey
- VWNUJDDJQVXJMO-LZELGDSXSA-N
- SMILES
- C(C1C(/C(=N\OC)/CC2(OC3CC=C(CC(C=CC=C4COC5C(O)C(C)=CC(C54O)C(=O)OC(C3)C2)C)C)O1)C)(C)=CC |c:18,t:12,16|
- FDA UNII
- 6 SD47MN555 · 6SD47MN555
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