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Molecule
Hypaconitine
CAS: 6900-87-4 · C33H45NO10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6900-87-4
- Molecular Formula
- C33H45NO10
- Molecular Mass
- 615.72 g/mol
Identifiers
CAS Registry Number
6900-87-4
SMILES
COC[C@@]12CC[C@H](OC)C34C(C([C@H](OC)[C@@H]31)[C@@]1(OC(C)=O)[C@@H](O)[C@H](OC)[C@@]3(O)C[C@@H]4[C@@H]1C3OC(=O)c1ccccc1)N(C)C2
InChI Key
FIDOCHXHMJHKRW-QATGAOOISA-N
InChI
InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20+,21-,22?,23+,24-,25?,26+,27?,28+,30+,31-,32?,33-/m1/s1
Names and Synonyms
- Hypaconitine Common Name
- Aconitane-8,13,14,15-tetrol, 1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-, 8-acetate 14-benzoate, (1α,6α,14α,15α,16β)- Synonym
- Hypaconitine Synonym
- 2H-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine, aconitane-8,13,14,15-tetrol deriv. Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 615.72 g/mol | CAS Common Chemistry |
| 615.7200000000001 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)CC6)C=7C=CC=CC7 | CAS Common Chemistry |
| InChI | InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20+,21-,22?,23+,24-,25?,26+,27?,28+,30+,31-,32?,33-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FIDOCHXHMJHKRW-QATGAOOISA-N | CAS Common Chemistry |
| Melting Point | 197-198 °C (decomp) | CAS Common Chemistry |
| Name | Hypaconitine | CAS Common Chemistry |
| Heavy Atom Count | 44 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 133.22000000000003 Ų | RDKit |
| 133.22 Ų | RDKit | |
| 132.99 Ų | chempirical lib | |
| LogP | 1.287200000000004 | RDKit |
| 1.2872 | RDKit | |
| Molar Refractivity | 154.46109999999976 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7576 | RDKit |
| 0.76 | chempirical lib | |
| Exact Mass | 615.3043466399998 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 = 615.72 g/mol. Edit any field — others recompute live.
