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Molecule
Spinosyn A
CAS: 131929-60-7 · C41H65NO10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 131929-60-7
- Molecular Formula
- C41H65NO10
- Molecular Mass
- 731.97 g/mol
Identifiers
CAS Registry Number
131929-60-7
SMILES
CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1
InChI Key
SRJQTHAZUNRMPR-UYQKXTDMSA-N
InChI
InChI=1S/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3/t22-,23-,24+,25-,26+,27-,28-,29-,30-,31+,33+,34+,36+,38+,39-,40-,41+/m1/s1
Names and Synonyms
- Spinosyn A Common Name
- 1H-as-Indaceno[3,2-d]oxacyclododecin-7,15-dione, 2-[(6-deoxy-2,3,4-tri-O-methyl-α-L-mannopyranosyl)oxy]-13-[[(2R,5S,6R)-5-(dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl]oxy]-9-ethyl-2,3,3a,5a,5b,6,9,10,11,12,13,14,16a,16b-tetradecahydro-14-methyl-, (2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)- Synonym
- (2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)-2-[(6-Deoxy-2,3,4-tri-O-methyl-α-L-mannopyranosyl)oxy]-13-[[(2R,5S,6R)-5-(dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl]oxy]-9-ethyl-2,3,3a,5a,5b,6,9,10,11,12,13,14,16a,16b-tetradecahydro-14-methyl-1H-as-indaceno[3,2-d]oxacyclododecin-7,15-dione Synonym
- A 83543A Synonym
- Lepicidin A Synonym
- Spinosyn A Synonym
- (-)-Spinosyn A Synonym
- Spinosad A Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 731.97 g/mol | CAS Common Chemistry |
| 731.9680000000001 g/mol | RDKit | |
| 731.968 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(CC)CCCC(OC2OC(C)C(N(C)C)CC2)C(C(=O)C3=CC4C(C=CC5CC(OC6OC(C)C(OC)C(OC)C6OC)CC54)C3C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3/t22-,23-,24+,25-,26+,27-,28-,29-,30-,31+,33+,34+,36+,38+,39-,40-,41+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SRJQTHAZUNRMPR-UYQKXTDMSA-N | CAS Common Chemistry |
| Name | Spinosyn A | CAS Common Chemistry |
| Heavy Atom Count | 52 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 111.22000000000001 Ų | RDKit |
| 111.22 Ų | RDKit | |
| 110.99 Ų | chempirical lib | |
| LogP | 5.487400000000007 | RDKit |
| 5.4874 | RDKit | |
| Molar Refractivity | 194.23299999999918 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8537 | RDKit |
| 0.85 | chempirical lib | |
| Exact Mass | 731.46084728 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 731.97 g/mol. Edit any field — others recompute live.
