2D structurePubChem CID 6858006
Identidad
Avermectin
CAS 73989-17-0 · C48H72O14
01Identidad
| Lazychem ID | LC-100615 |
|---|---|
| CAS RN | 73989-17-0 |
| PubChem CID | 6858006 |
| Molecular formula | C48H72O14 |
| Molecular weight | 873.1 g/mol |
| IUPAC name | (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one |
| InChIKey | RRZXIRBKKLTSOM-VDYLCOMISA-N |
02Estructura y estereoquímica
2D structurePubChem CID 6858006
The parsed structure contains 7 rings, includes aliphatic carbon, has 19 defined stereocentres. These statements are calculated from the published structure string.
| Defined stereocentres | 19 |
|---|---|
| Ring count | 7 |
| Secondary amines | 0 |
| Tertiary amines | 0 |
| SMILES | CCC(C)[C@@H]1[C@H](C=C[C@@]2(O1)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([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)C |
|---|---|
| InChI | No indicado |
03Stereochemistry
The published structure contains 19 defined and 1 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.
Defined centres19Structure assigned
Unassigned centres1Structure unspecified
Assignment statusPartially assignedExact published identity
Tetrahedral upper bound≤ 1,048,576Before symmetry reduction
Published same-connectivity configurations
3 recordsThese records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.
2D structurePubChem CID 6434889
2D structurePubChem CID 138394064
Z-8,9 Avermectin B1a / 8,9-Z-Abamectin B1a
CAS 113665-89-7
RRZXIRBKKLTSOM-WEWDGTPISA-N
20 defined, 0 unassigned centres
Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.
04Estado en India
Exact-compound status is evaluated only against the published name and CAS number. Confirm the current official instrument before a regulatory decision.
05Nombres y relaciones
API y fármaco de origen
No indicado
Nombres y relaciones
- Avermectin
- 73989-17-0
- DTXSID3032678
- (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-12'-((2R,4S,5S,6S)-5-((2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl)oxy-3,11',13',22'-tetramethylspiro(2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo(15.6.1.14,8.020,24)pentacosa-10,14,16,22-tetraene)-2'-one
- RefChem:916538
- CHEBI:50344
- MLS006011596
- (1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-(butan-2-yl)-21',24'-dihydroxy-12'-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-
- Abamectin/Avermectin
- CHEMBL80025
- SCHEMBL13417423
- RRZXIRBKKLTSOM-VDYLCOMISA-N
06Fuentes
- S01PubChem CID 6858006
Structure and machine-readable chemical identifiers.