CAS No.165108-07-6,Avermectin A1a, 25-cyclohexyl-4-O-de(2,6-dideoxy-3-O-methyl-.alpha.-L-arabino-hexopyranosyl)-5-demethoxy-25-de(1-methylpropyl)-22,23-dihydro-5-(hydroxyimino)- Suppliers

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Basic Information

Molecular Structure:
CAS No.:	165108-07-6
Name:	Avermectin A1a, 25-cyclohexyl-4-O-de(2,6-dideoxy-3-O-methyl-.alpha.-L-arabino-hexopyranosyl)-5-demethoxy-25-de(1-methylpropyl)-22,23-dihydro-5-(hydroxyimino)-
Article Data:	4

Formula:	C₄₃H₆₃NO₁₁
Molecular Weight:	769.973
Synonyms:	(2aE,4E,5'S,6S,6'S,7S,8E,11R,13R,15S,17aR,20aR,20bS)-6'-Cyclohexyl-7-((2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)oxy)-3',4',5',6,6',7,10,11,14,15,20a,20b-dodecahydro-20b-hydroxy-5',6,8,19-tetramethylspiro(11,15-methano-2H,13H,17H-furo(4,3,2-pq)(2,6)benzodioxacyclooctadecin-13,2'-(2H)pyran)-17,20(17aH)-dione 20-oxime;25-Cyclohexyl-4'-O-de(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-5-demethoxy-25-de(1-methylpropyl)-22,23-dihydro-5-(hydroxyimino)-avermectin A1a;25-cyclohexyl-25-de(1-methylpropyl)-5-deoxy-22 23-dihydro-5-(hydroxyimino)-avermectin B1 monosaccharide;UNII-A2669OWX9N;UK-124,114;
Density:	1.35 g/cm³
Boiling Point:	917 °C at 760 mmHg
Flash Point:	508.4 °C
PSA:	154.73000
LogP:	6.06980

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Specification

The Avermectin A1a,25-cyclohexyl-4'-O-de(2,6-dideoxy-3-O-methyl-a-L-arabino-hexopyranosyl)-5-demethoxy-25-de(1-methylpropyl)-22,23-dihydro-5-(hydroxyimino)-(9CI) with CAS registry number of 165108-07-6 is also known as Selamectin. The systematic name is Avermectin A1a, 25-cyclohexyl-4'-O-de(2,6-dideoxy-3-O-methyl-a-L-arabino-hexopyranosyl)-5-demethoxy-25-de(1-methylpropyl)-22,23-dihydro-5-(hydroxyimino)-. It belongs to classification codes of Anti-Infective Agents; Antiparasitic Agents; Antiparasitic [veterinary]. In addition, the formula is C₄₃H₆₃NO₁₁ and the molecular weight is 769.96.

Physical properties about Avermectin A1a,25-cyclohexyl-4'-O-de(2,6-dideoxy-3-O-methyl-a-L-arabino-hexopyranosyl)-5-demethoxy-25-de(1-methylpropyl)-22,23-dihydro-5-(hydroxyimino)-(9CI) are: (1)ACD/LogP: 6.83; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 6.83; (4)ACD/LogD (pH 7.4): 6.83; (5)ACD/BCF (pH 5.5): 90837.23; (6)ACD/BCF (pH 7.4): 90824.27; (7)ACD/KOC (pH 5.5): 123226.59; (8)ACD/KOC (pH 7.4): 123209.01; (9)#H bond acceptors: 12; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 7; (12)Index of Refraction: 1.618; (13)Molar Refractivity: 199.02 cm³; (14)Molar Volume: 567.9 cm³; (15)Surface Tension: 47.6 dyne/cm; (16)Density: 1.35 g/cm³; (17)Flash Point: 508.4 °C; (18)Enthalpy of Vaporization: 151.36 kJ/mol; (19)Boiling Point: 917 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC1CCC2(CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5=NO)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)O)OC)C)OC1C7CCCCC7
2. Isomeric 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(/C5=N/O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)\C)O[C@@H]1C7CCCCC7
3. InChI: InChI=1S/C43H63NO11/c1-24-11-10-14-30-23-50-40-36(44-48)27(4)19-33(43(30,40)47)41(46)52-32-20-31(16-15-25(2)38(24)53-35-21-34(49-6)37(45)28(5)51-35)54-42(22-32)18-17-26(3)39(55-42)29-12-8-7-9-13-29/h10-11,14-15,19,24,26,28-29,31-35,37-40,45,47-48H,7-9,12-13,16-18,20-23H2,1-6H3/b11-10+,25-15+,30-14+,44-36-/t24-,26-,28-,31+,32-,33-,34-,35-,37-,38-,39-,40+,42+,43+/m0/s1
4. InChIKey: AFJYYKSVHJGXSN-XHKIUTQPSA-N