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Selamectin
CAS: 220119-17-5 | C43H63NO11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
220119-17-5
Molecular Formula:
C43H63NO11
Molecular Mass:
769.97 g/mol
Names and Synonyms:
Selamectin
Revolution (antibiotic)
Avermectin A1a, 25-cyclohexyl-4′-O-de(2,6-dideoxy-3-O-methyl-α-L-arabino-hexopyranosyl)-5-demethoxy-25-de(1-methylpropyl)-22,23-dihydro-5-(hydroxyimino)-, (5Z)-
(5Z)-25-Cyclohexyl-4′-O-de(2,6-dideoxy-3-O-methyl-α-L-arabino-hexopyranosyl)-5-demethoxy-25-de(1-methylpropyl)-22,23-dihydro-5-(hydroxyimino)avermectin A1a
Selamectin
Revolution
Stronghold
Evicto
Chanhold
Selarid
Identifiers:
SMILES:
CO[C@H]1C[C@H](O[C@@H]2/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)/C(=N/O)[C@H]4OC/C(=CC=C[C@@H]2C)[C@]43O)O[C@@H](C)[C@@H]1O
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 769.97 g/mol | CAS Common Chemistry |
| 769.9730000000004 g/mol | RDKit | |
| 769.4401118359999 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2CC(OC3(OC(C(C)CC3)C4CCCCC4)C2)CC=C(C)C(OC5OC(C)C(O)C(OC)C5)C(C=CC=C6COC7C(=NO)C(=CC1C67O)C)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=AFJYYKSVHJGXSN-XHKIUTQPSA-N | CAS Common Chemistry |
| Name | Selamectin | CAS Common Chemistry |
| Heavy Atom Count | 55 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 154.73000000000002 Ų | RDKit |
| LogP | 6.069800000000008 | RDKit |
| Molar Refractivity | 203.11209999999934 | RDKit |
