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Molecule
Benzoylmesaconine
CAS: 63238-67-5 · C31H43NO10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 63238-67-5
- Molecular Formula
- C31H43NO10
- Molecular Mass
- 589.68 g/mol
Identifiers
CAS Registry Number
63238-67-5
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(O)[C@@H](O)[C@@H]2OC
InChI Key
PULWZCUZNRVAHT-DKDANLFQSA-N
InChI
InChI=1S/C31H43NO10/c1-32-13-28(14-38-2)17(33)11-18(39-3)30-16-12-29(36)25(42-27(35)15-9-7-6-8-10-15)19(16)31(37,24(34)26(29)41-5)20(23(30)32)21(40-4)22(28)30/h6-10,16-26,33-34,36-37H,11-14H2,1-5H3/t16-,17-,18+,19-,20?,21+,22-,23?,24+,25?,26+,28+,29-,30?,31-/m1/s1
Names and Synonyms
- Benzoylmesaconine Common Name
- Aconitane-3,8,13,14,15-pentol, 1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-, 14-benzoate, (1α,3α,6α,14α,15α,16β)- Synonym
- 2H-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine, aconitane-3,8,13,14,15-pentol deriv. Synonym
- Benzoylmesaconine Synonym
- Mesaconine 14-benzoate Synonym
- 14-O-Benzoylmesaconine Synonym
- 8-Deacetylmesaconitine Synonym
- O8-Deacetylmesaconitine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 589.68 g/mol | CAS Common Chemistry |
| 589.6820000000004 g/mol | RDKit | |
| 589.682 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1C2C3CC1(O)C(OC)C(O)C2(O)C4C(OC)C5C6(COC)CN(C)C4C35C(OC)CC6O)C=7C=CC=CC7 | CAS Common Chemistry |
| InChI | InChI=1S/C31H43NO10/c1-32-13-28(14-38-2)17(33)11-18(39-3)30-16-12-29(36)25(42-27(35)15-9-7-6-8-10-15)19(16)31(37,24(34)26(29)41-5)20(23(30)32)21(40-4)22(28)30/h6-10,16-26,33-34,36-37H,11-14H2,1-5H3/t16-,17-,18+,19-,20?,21+,22-,23?,24+,25?,26+,28+,29-,30?,31-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PULWZCUZNRVAHT-DKDANLFQSA-N | CAS Common Chemistry |
| Name | Benzoylmesaconine | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 147.38 Ų | RDKit |
| 147.15 Ų | chempirical lib | |
| LogP | -0.31279999999999464 | RDKit |
| -0.3128 | RDKit | |
| Molar Refractivity | 146.30369999999988 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7742 | RDKit |
| 0.77 | chempirical lib | |
| Exact Mass | 589.2886965759999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 589.68 g/mol. Edit any field — others recompute live.
