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Molecule
Mesaconitine
CAS: 2752-64-9 · C33H45NO11
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2752-64-9
- Molecular Formula
- C33H45NO11
- Molecular Mass
- 631.72 g/mol
Identifiers
CAS Registry Number
2752-64-9
SMILES
COC[C@]12CN(C)C3C4[C@H](OC)[C@H]1C3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@@]2(O)C(OC(=O)c3ccccc3)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]2OC
InChI Key
XUHJBXVYNBQQBD-FGYCYYLYSA-N
InChI
InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20+,21-,22?,23+,24-,25?,26+,27?,28+,30+,31-,32?,33-/m1/s1
Names and Synonyms
- Mesaconitine Common Name
- Aconitane-3,8,13,14,15-pentol, 1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-, 8-acetate 14-benzoate, (1α,3α,6α,14α,15α,16β)- Synonym
- Mesaconitine Synonym
- 2H-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine, aconitane-3,8,13,14,15-pentol deriv. Synonym
- NSC 77210 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 631.72 g/mol | CAS Common Chemistry |
| 631.7190000000003 g/mol | RDKit | |
| 631.719 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1C2C3CC1(O)C(OC)C(O)C2(OC(=O)C)C4C(OC)C5C6(COC)CN(C)C4C35C(OC)CC6O)C=7C=CC=CC7 | CAS Common Chemistry |
| InChI | InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20+,21-,22?,23+,24-,25?,26+,27?,28+,30+,31-,32?,33-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XUHJBXVYNBQQBD-FGYCYYLYSA-N | CAS Common Chemistry |
| Melting Point | 208-209 °C | CAS Common Chemistry |
| Name | Mesaconitine | CAS Common Chemistry |
| Heavy Atom Count | 45 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 153.45 Ų | RDKit |
| 153.22 Ų | chempirical lib | |
| LogP | 0.2580000000000047 | RDKit |
| 0.258 | RDKit | |
| Molar Refractivity | 155.85089999999977 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7576 | RDKit |
| 0.76 | chempirical lib | |
| Exact Mass | 631.29926126 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 631.72 g/mol. Edit any field — others recompute live.
