Cas no 148865-08-1 (Avermectin A1a,5-O-demethyl-26-hydroxy-4''-O-[(2-methoxyethoxy)methyl]- (9CI))
![Avermectin A1a,5-O-demethyl-26-hydroxy-4''-O-[(2-methoxyethoxy)methyl]- (9CI) structure](https://ossimg.kuujia.com/scimg/149000/148865-08-1x500.png)
148865-08-1 structure
Product Name:Avermectin A1a,5-O-demethyl-26-hydroxy-4''-O-[(2-methoxyethoxy)methyl]- (9CI)
CAS No:148865-08-1
MF:C52H80O17
MW:977.181418418884
CID:233854
PubChem ID:6448767
Update Time:2025-04-19
Avermectin A1a,5-O-demethyl-26-hydroxy-4''-O-[(2-methoxyethoxy)methyl]- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Avermectin A1a,5-O-demethyl-26-hydroxy-4''-O-[(2-methoxyethoxy)methyl]- (9CI)
- LogP
- 5-O-Demethyl-26-hydroxy-4''-O-((2-methoxyethoxy)methyl)avermectin A1a
- Avermectin A1a, 5-O-demethyl-26-hydroxy-4''-O-((2-methoxyethoxy)methyl)-
- 148865-08-1
-
- Inchi： 1S/C52H80O17/c1-11-29(2)46-32(5)17-18-51(69-46)25-38-22-37(68-51)16-15-31(4)45(30(3)13-12-14-36-27-61-49-44(54)35(26-53)21-39(50(55)65-38)52(36,49)56)66-42-24-41(59-10)48(34(7)64-42)67-43-23-40(58-9)47(33(6)63-43)62-28-60-20-19-57-8/h12-15,17-18,21,29-30,32-34,37-49,53-54,56H,11,16,19-20,22-28H2,1-10H3/b13-12+,31-15+,36-14+
- InChI Key： NNPPNOXHGOUBFW-NMCMTHAVSA-N
- SMILES： O1CC2=CC=CC(C)C(C(C)=CCC3CC(CC4(C=CC(C)C(C(C)CC)O4)O3)OC(C3C=C(CO)C(C1C32O)O)=O)OC1CC(C(C(C)O1)OC1CC(C(C(C)O1)OCOCCOC)OC)OC |c:2,t:4,10|
Computed Properties
- Exact Mass: 976.539551
- Monoisotopic Mass: 976.539551
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 17
- Heavy Atom Count: 69
- Rotatable Bond Count: 15
- Complexity: 1850
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 20
- Defined Bond Stereocenter Count: 3
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 198
- XLogP3: 3.5
Experimental Properties
- Density: 1.24
- Boiling Point: 988.5°Cat760mmHg
- Flash Point: 273.6°C
- Refractive Index: 1.563
Avermectin A1a,5-O-demethyl-26-hydroxy-4''-O-[(2-methoxyethoxy)methyl]- (9CI) Related Literature
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Jadwiga Frelek,Marcin Górecki,Marta ?aszcz,Agata Suszczyńska,Elemér Vass,Wojciech J. Szczepek Chem. Commun., 2012,48, 5295-5297
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Byungho Lim,Jaewon Jin,Jin Yoo,Seung Yong Han,Kyeongyeol Kim,Sungah Kang,Nojin Park,Sang Moon Lee,Hae Jin Kim,Seung Uk Son Chem. Commun., 2014,50, 7723-7726
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Saeideh Mirfakhraei,Malak Hekmati,Fereshteh Hosseini Eshbala,Hojat Veisi New J. Chem., 2018,42, 1757-1761
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