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Molecule
1H-As-Indaceno[3,2-D]Oxacyclododecin-7,15-Dione, 2-[(6-Deoxy-3-O-Ethyl-2,4-Di-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,4,5,5A,5B,6,9,10,11,12,13,14,16A,16B-Hexadecahydro-14-Methyl-, (2R,3Ar,5Ar,5Bs,9S,13S,14R,16As,16Br)-
CAS: 187166-40-1 · C42H69NO10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 187166-40-1
- Molecular Formula
- C42H69NO10
- Molecular Mass
- 748.01 g/mol
Identifiers
CAS Registry Number
187166-40-1
SMILES
CCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O[C@@H]2C[C@H]3CC[C@@H]4[C@@H](C=C5C(=O)[C@H](C)[C@@H](O[C@H]6CC[C@H](N(C)C)[C@@H](C)O6)CCC[C@H](CC)OC(=O)C[C@H]54)[C@@H]3C2)[C@@H]1OC
InChI Key
GOENIMGKWNZVDA-RWGFPKGXSA-N
InChI
InChI=1S/C42H69NO10/c1-10-27-13-12-14-35(53-37-18-17-34(43(6)7)24(4)49-37)23(3)38(45)33-21-31-29(32(33)22-36(44)51-27)16-15-26-19-28(20-30(26)31)52-42-41(47-9)40(48-11-2)39(46-8)25(5)50-42/h21,23-32,34-35,37,39-42H,10-20,22H2,1-9H3/t23-,24-,25+,26-,27+,28-,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+/m1/s1
Names and Synonyms
- 1H-As-Indaceno[3,2-D]Oxacyclododecin-7,15-Dione, 2-[(6-Deoxy-3-O-Ethyl-2,4-Di-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,4,5,5A,5B,6,9,10,11,12,13,14,16A,16B-Hexadecahydro-14-Methyl-, (2R,3Ar,5Ar,5Bs,9S,13S,14R,16As,16Br)- Systematic Name
- 1H-as-Indaceno[3,2-d]oxacyclododecin-7,15-dione, 2-[(6-deoxy-3-O-ethyl-2,4-di-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,4,5,5a,5b,6,9,10,11,12,13,14,16a,16b-hexadecahydro-14-methyl-, (2R,3aR,5aR,5bS,9S,13S,14R,16aS,16bR)- Synonym
- 1H-as-Indaceno[3,2-d]oxacyclododecin-7,15-dione, 2-[(6-deoxy-3-O-ethyl-2,4-di-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,4,5,5a,5b,6,9,10,11,12,13,14,16a,16b-hexadecahydro-14-methyl-, [2R-(2R*,3aR*,5aR*,5bS*,9S*,13S*,14R*,16aS*,16bR*)]- Synonym
- (2R,3aR,5aR,5bS,9S,13S,14R,16aS,16bR)-2-[(6-Deoxy-3-O-ethyl-2,4-di-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,4,5,5a,5b,6,9,10,11,12,13,14,16a,16b-hexadecahydro-14-methyl-1H-as-indaceno[3,2-d]oxacyclododecin-7,15-dione Synonym
- DE 175J Synonym
- Spinetoram J Synonym
- XDE 175J Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 748.01 g/mol | CAS Common Chemistry |
| 748.0109999999999 g/mol | RDKit | |
| 748.011 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(CC)CCCC(OC2OC(C)C(N(C)C)CC2)C(C(=O)C3=CC4C(CCC5CC(OC6OC(C)C(OC)C(OCC)C6OC)CC45)C3C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C42H69NO10/c1-10-27-13-12-14-35(53-37-18-17-34(43(6)7)24(4)49-37)23(3)38(45)33-21-31-29(32(33)22-36(44)51-27)16-15-26-19-28(20-30(26)31)52-42-41(47-9)40(48-11-2)39(46-8)25(5)50-42/h21,23-32,34-35,37,39-42H,10-20,22H2,1-9H3/t23-,24-,25+,26-,27+,28-,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GOENIMGKWNZVDA-RWGFPKGXSA-N | CAS Common Chemistry |
| Name | 1H-as-Indaceno[3,2-d]oxacyclododecin-7,15-dione, 2-[(6-deoxy-3-O-ethyl-2,4-di-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,4,5,5a,5b,6,9,10,11,12,13,14,16a,16b-hexadecahydro-14-methyl-, (2R,3aR,5aR,5bS,9S,13S,14R,16aS,16bR)- | CAS Common Chemistry |
| Heavy Atom Count | 53 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 111.22000000000001 Ų | RDKit |
| 111.22 Ų | RDKit | |
| 110.99 Ų | chempirical lib | |
| LogP | 6.101500000000008 | RDKit |
| 6.1015 | RDKit | |
| Molar Refractivity | 198.94399999999914 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9048 | RDKit |
| 0.9 | chempirical lib | |
| Exact Mass | 747.492147408 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 748.01 g/mol. Edit any field — others recompute live.
