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Technical details about Milbemycin Oxime, learn more about the structure, uses, toxicity, action, side effects and more

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2D Structure
1. Also known as: Milbemycin a, 5-oxime, Unii-0502pun0gt, Cga-179246, Schembl120526, 0502pun0gt, Hy-b0778
Molecular Formula
C63H88N2O14
Molecular Weight
1097.4  g/mol
InChI Key
CKVMAPHTVCTEMM-ALPQRHTBSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21Z,24S)-6'-ethyl-24-hydroxy-21-hydroxyimino-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;(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21Z,24S)-24-hydroxy-21-hydroxyimino-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
2.1.2 InChI
InChI=1S/C32H45NO7.C31H43NO7/c1-6-27-21(4)12-13-31(40-27)17-25-16-24(39-31)11-10-20(3)14-19(2)8-7-9-23-18-37-29-28(33-36)22(5)15-26(30(34)38-25)32(23,29)35;1-18-7-6-8-23-17-36-28-27(32-35)21(4)14-26(31(23,28)34)29(33)37-25-15-24(10-9-19(2)13-18)39-30(16-25)12-11-20(3)22(5)38-30/h7-10,15,19,21,24-27,29,35-36H,6,11-14,16-18H2,1-5H3;6-9,14,18,20,22,24-26,28,34-35H,10-13,15-17H2,1-5H3/b8-7+,20-10+,23-9+,33-28-;7-6+,19-9+,23-8+,32-27-/t19-,21-,24+,25-,26-,27+,29+,31+,32+;18-,20-,22+,24+,25-,26-,28+,30-,31+/m00/s1
2.1.3 InChI Key
CKVMAPHTVCTEMM-ALPQRHTBSA-N
2.1.4 Canonical SMILES
CCC1C(CCC2(O1)CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5=NO)C)C(=O)O3)O)C)C)C.CC1CCC2(CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5=NO)C)C(=O)O3)O)C)C)OC1C
2.1.5 Isomeric SMILES
CC[C@@H]1[C@H](CC[C@@]2(O1)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(/C5=N/O)C)C(=O)O3)O)C)\C)C.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(/C5=N/O)C)C(=O)O3)O)C)\C)O[C@@H]1C
2.2 Synonyms
2.2.1 MeSH Synonyms

1. Interceptor

2. Milbe Mite

3. Milbemycin A, 5-oxime

4. Milbemycin Oxime

2.2.2 Depositor-Supplied Synonyms

1. Milbemycin A, 5-oxime

2. Unii-0502pun0gt

3. Cga-179246

4. Schembl120526

5. 0502pun0gt

6. Hy-b0778

2.3 Create Date
2007-12-05
3 Chemical and Physical Properties
Molecular Weight 1097.4 g/mol
Molecular Formula C63H88N2O14
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count16
Rotatable Bond Count1
Exact Mass1096.62355549 g/mol
Monoisotopic Mass1096.62355549 g/mol
Topological Polar Surface Area214 Ų
Heavy Atom Count79
Formal Charge0
Complexity2260
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count8
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
4 Pharmacology and Biochemistry
4.1 MeSH Pharmacological Classification

Anthelmintics

Agents that kill parasitic worms. They are used therapeutically in the treatment of HELMINTHIASIS in man and animal. (See all compounds classified as Anthelmintics.)


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