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Moxidectin
CAS: 113507-06-5 | C37H53NO8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
113507-06-5
Molecular Formula:
C37H53NO8
Molecular Mass:
639.83 g/mol
Names and Synonyms:
Moxidectin
Milbemycin B, 5-O-demethyl-28-deoxy-25-[(1E)-1,3-dimethyl-1-buten-1-yl]-6,28-epoxy-23-(methoxyimino)-, (6R,23E,25S)-
Milbemycin B, 5-O-demethyl-28-deoxy-25-(1,3-dimethyl-1-butenyl)-6,28-epoxy-23-(methoxyimino)-, [6R,23E,25S(E)]-
Milbemycin B, 5-O-demethyl-28-deoxy-25-[(1E)-1,3-dimethyl-1-butenyl]-6,28-epoxy-23-(methoxyimino)-, (6R,23E,25S)-
Spiro[11,15-methano-2H,13H,17H-furo[4,3,2-pq][2,6]benzodioxacyclooctadecin-13,2′-[2H]pyran], milbemycin B deriv.
(6R,23E,25S)-5-O-Demethyl-28-deoxy-25-[(1E)-1,3-dimethyl-1-buten-1-yl]-6,28-epoxy-23-(methoxyimino)milbemycin B
Moxidectin
CL 301423
Cydectin
Quest
Quest (parasiticide)
Vetdectin Oral Drench
ProHeart 6
23-Methoxime-LL-F 28249α
Equest
Identifiers:
SMILES:
CO/N=C1C[C@]2(C[C@@H]3C[C@@H](C/C=C(C)C[C@@H](C)/C=C/C=C4CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@H](/C(C)=C/C(C)C)[C@H]1C
InChI:
InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3/b10-9+,23-12+,25-14+,27-11+,38-31+/t22-,26-,28+,29-,30-,32+,33+,34+,36-,37+/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 | 639.83 g/mol | CAS Common Chemistry |
| 639.8300000000002 g/mol | RDKit | |
| 639.3771176559998 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2CC(OC3(OC(C(=CC(C)C)C)C(C(=NOC)C3)C)C2)CC=C(C)CC(C=CC=C4COC5C(O)C(=CC1C45O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3/b10-9+,23-12+,25-14+,27-11+,38-31+/t22-,26-,28+,29-,30-,32+,33+,34+,36-,37+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YZBLFMPOMVTDJY-LSGXYNIPSA-N | CAS Common Chemistry |
| Name | Moxidectin | CAS Common Chemistry |
| Heavy Atom Count | 46 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 116.04000000000002 Ų | RDKit |
| LogP | 5.7289000000000065 | RDKit |
| Molar Refractivity | 175.7325999999995 | RDKit |
