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Molecule
Indaconitine
CAS: 4491-19-4 · C34H47NO10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4491-19-4
- Molecular Formula
- C34H47NO10
- Molecular Mass
- 629.75 g/mol
Identifiers
CAS Registry Number
4491-19-4
SMILES
CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)C34C1C([C@H](OC)[C@@H]32)[C@@]1(OC(C)=O)C[C@H](OC)[C@@]2(O)C[C@@H]4[C@@H]1C2OC(=O)c1ccccc1
InChI Key
PHDZNMWTZQPAEW-LXEXWYGISA-N
InChI
InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)21(37)13-22(41-4)34-20-14-32(39)23(42-5)15-33(45-18(2)36,25(28(34)35)26(43-6)27(31)34)24(20)29(32)44-30(38)19-11-9-8-10-12-19/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
- Indaconitine Common Name
- Aconitane-3,8,13,14-tetrol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-benzoate, (1α,3α,6α,14α,16β)- Synonym
- Indaconitine Synonym
- 2H-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine, aconitane-3,8,13,14-tetrol deriv. Synonym
- Acetylbenzoylpseudoaconine Synonym
- Acetylbenzoylpseudaconine Synonym
- 15-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)CC2(OC(=O)C)C4C(OC)C5C6(COC)CN(CC)C4C35C(OC)CC6O)C=7C=CC=CC7 | CAS Common Chemistry |
| InChI | InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)21(37)13-22(41-4)34-20-14-32(39)23(42-5)15-33(45-18(2)36,25(28(34)35)26(43-6)27(31)34)24(20)29(32)44-30(38)19-11-9-8-10-12-19/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=PHDZNMWTZQPAEW-LXEXWYGISA-N | CAS Common Chemistry |
| Melting Point | 193-195 °C | CAS Common Chemistry |
| Name | Indaconitine | 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 | 159.07809999999967 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
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 629.75 g/mol. Edit any field — others recompute live.
