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Molecule
Aconine
CAS: 509-20-6 · C25H41NO9
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 509-20-6
- Molecular Formula
- C25H41NO9
- Molecular Mass
- 499.60 g/mol
Identifiers
CAS Registry Number
509-20-6
SMILES
CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)C34C1C([C@H](OC)[C@@H]32)[C@@]1(O)[C@@H](O)[C@H](OC)[C@@]2(O)C[C@@H]4[C@@H]1C2O
InChI Key
SQMGCPHFHQGPIF-IULQPODNSA-N
InChI
InChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11-,12-,13+,14-,15?,16+,17-,18?,19?,20+,21+,22+,23-,24?,25-/m1/s1
Names and Synonyms
- Aconine Synonym
- Aconitane-3,8,13,14,15-pentol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, (1α,3α,6α,14α,15α,16β)- Synonym
- Aconine Synonym
- 11aH-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine, aconitane-3,8,13,14,15-pentol deriv. Synonym
- (1α,3α,6α,14α,15α,16β)-20-Ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-3,8,13,14,15-pentol Synonym
- Jesaconine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 499.60 g/mol | CAS Common Chemistry |
| 499.6010000000002 g/mol | RDKit | |
| 499.601 g/mol | RDKit | |
| Canonical SMILES | OC1CC(OC)C23C4N(CC)CC1(COC)C3C(OC)C4C5(O)C(O)C(OC)C6(O)CC2C5C6O | CAS Common Chemistry |
| InChI | InChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11-,12-,13+,14-,15?,16+,17-,18?,19?,20+,21+,22+,23-,24?,25-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SQMGCPHFHQGPIF-IULQPODNSA-N | CAS Common Chemistry |
| Melting Point | 132 °C | CAS Common Chemistry |
| Name | Aconine | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 141.31000000000003 Ų | RDKit |
| 141.31 Ų | RDKit | |
| 141.08 Ų | chempirical lib | |
| LogP | -1.787399999999994 | RDKit |
| -1.7874 | RDKit | |
| Molar Refractivity | 121.28200000000005 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 499.27813189199986 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 499.60 g/mol. Edit any field — others recompute live.
