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Molecule
3-Acetylaconitine
CAS: 77181-26-1 · C36H49NO12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 77181-26-1
- Molecular Formula
- C36H49NO12
- Molecular Mass
- 687.78 g/mol
Identifiers
CAS Registry Number
77181-26-1
SMILES
CCN1C[C@]2(COC)[C@H](OC(C)=O)C[C@H](OC)C34C1C([C@H](OC)[C@@H]32)[C@@]1(OC(C)=O)[C@@H](O)[C@H](OC)[C@@]2(O)C[C@@H]4[C@@H]1C2OC(=O)c1ccccc1
InChI Key
RIPYIJVYDYCPKW-ASGNKLEUSA-N
InChI
InChI=1S/C36H49NO12/c1-8-37-16-33(17-43-4)22(47-18(2)38)14-23(44-5)35-21-15-34(42)30(48-32(41)20-12-10-9-11-13-20)24(21)36(49-19(3)39,29(40)31(34)46-7)25(28(35)37)26(45-6)27(33)35/h9-13,21-31,40,42H,8,14-17H2,1-7H3/t21-,22-,23+,24-,25?,26+,27-,28?,29+,30?,31+,33+,34-,35?,36-/m1/s1
Names and Synonyms
- 3-Acetylaconitine Synonym
- Aconitane-3,8,13,14,15-pentol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 3,8-diacetate 14-benzoate, (1α,3α,6α,14α,15α,16β)- Synonym
- 11aH-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine, aconitane-3,8,13,14,15-pentol deriv. Synonym
- Aconitine 3-acetate Synonym
- 3-Acetylaconitine Synonym
- Aconitine 3-monoacetate Synonym
- Flaconitine Synonym
- Aconine 3,8-diacetate 14-benzoate Synonym
- 3-O-Acetylaconitine Synonym
- Monoacetylaconitine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 687.78 g/mol | CAS Common Chemistry |
| 687.7830000000002 g/mol | RDKit | |
| 687.783 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1C2C3CC1(O)C(OC)C(O)C2(OC(=O)C)C4C(OC)C5C6(COC)CN(CC)C4C35C(OC)CC6OC(=O)C)C=7C=CC=CC7 | CAS Common Chemistry |
| InChI | InChI=1S/C36H49NO12/c1-8-37-16-33(17-43-4)22(47-18(2)38)14-23(44-5)35-21-15-34(42)30(48-32(41)20-12-10-9-11-13-20)24(21)36(49-19(3)39,29(40)31(34)46-7)25(28(35)37)26(45-6)27(33)35/h9-13,21-31,40,42H,8,14-17H2,1-7H3/t21-,22-,23+,24-,25?,26+,27-,28?,29+,30?,31+,33+,34-,35?,36-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RIPYIJVYDYCPKW-ASGNKLEUSA-N | CAS Common Chemistry |
| Melting Point | 196-197 °C | CAS Common Chemistry |
| Name | 3-Acetylaconitine | CAS Common Chemistry |
| Heavy Atom Count | 49 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 159.51999999999998 Ų | RDKit |
| 159.52 Ų | RDKit | |
| 159.29 Ų | chempirical lib | |
| LogP | 1.2189000000000052 | RDKit |
| 1.2189 | RDKit | |
| Molar Refractivity | 170.01509999999953 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 687.3254760079999 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 = 687.78 g/mol. Edit any field — others recompute live.
