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Molecule
Deoxyaconitine
CAS: 3175-95-9 · C34H47NO10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3175-95-9
- Molecular Formula
- C34H47NO10
- Molecular Mass
- 629.75 g/mol
Identifiers
CAS Registry Number
3175-95-9
SMILES
CCN1C[C@]2(COC)CC[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
PHASMOUKYDUAOZ-QTGXHVQRSA-N
InChI
InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)14-13-21(41-4)33-20-15-32(39)28(44-30(38)19-11-9-8-10-12-19)22(20)34(45-18(2)36,27(37)29(32)43-6)23(26(33)35)24(42-5)25(31)33/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21+,22-,23?,24+,25-,26?,27+,28?,29+,31+,32-,33?,34-/m1/s1
Names and Synonyms
- Deoxyaconitine Common Name
- Aconitane-8,13,14,15-tetrol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-benzoate, (1α,6α,14α,15α,16β)- Synonym
- Deoxyaconitine Synonym
- 3-Deoxyaconitine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 629.75 g/mol | CAS Common Chemistry |
| 629.7470000000003 g/mol | RDKit | |
| 629.747 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)CC6)C=7C=CC=CC7 | CAS Common Chemistry |
| InChI | InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)14-13-21(41-4)33-20-15-32(39)28(44-30(38)19-11-9-8-10-12-19)22(20)34(45-18(2)36,27(37)29(32)43-6)23(26(33)35)24(42-5)25(31)33/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21+,22-,23?,24+,25-,26?,27+,28?,29+,31+,32-,33?,34-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PHASMOUKYDUAOZ-QTGXHVQRSA-N | CAS Common Chemistry |
| Melting Point | 173-176 °C | CAS Common Chemistry |
| Name | Deoxyaconitine | CAS Common Chemistry |
| Heavy Atom Count | 45 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 133.22000000000003 Ų | RDKit |
| 133.22 Ų | RDKit | |
| 132.99 Ų | chempirical lib | |
| LogP | 1.6773000000000036 | RDKit |
| 1.6773 | RDKit | |
| Molar Refractivity | 159.07809999999972 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7647 | RDKit |
| 0.76 | chempirical lib | |
| Exact Mass | 629.3199967039998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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100
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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 = 629.75 g/mol. Edit any field — others recompute live.
