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Molecule
Benzoylhypaconine
CAS: 63238-66-4 · C31H43NO9
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 63238-66-4
- Molecular Formula
- C31H43NO9
- Molecular Mass
- 573.68 g/mol
Identifiers
CAS Registry Number
63238-66-4
SMILES
COC[C@@]12CC[C@H](OC)C34C(C([C@H](OC)[C@@H]31)[C@@]1(O)[C@@H](O)[C@H](OC)[C@@]3(O)C[C@@H]4[C@@H]1C3OC(=O)c1ccccc1)N(C)C2
InChI Key
MDFCJNFOINXVSU-ANXTVRNHSA-N
InChI
InChI=1S/C31H43NO9/c1-32-14-28(15-37-2)12-11-18(38-3)30-17-13-29(35)25(41-27(34)16-9-7-6-8-10-16)19(17)31(36,24(33)26(29)40-5)20(23(30)32)21(39-4)22(28)30/h6-10,17-26,33,35-36H,11-15H2,1-5H3/t17-,18+,19-,20?,21+,22-,23?,24+,25?,26+,28+,29-,30?,31-/m1/s1
Names and Synonyms
- Benzoylhypaconine Common Name
- Aconitane-8,13,14,15-tetrol, 1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-, 14-benzoate, (1α,6α,14α,15α,16β)- Synonym
- 11aH-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine, aconitane-8,13,14,15-tetrol deriv. Synonym
- Benzoylhypaconine Synonym
- 3-Deoxymesaconine 14-benzoate Synonym
- 14-O-Benzoylhypaconine Synonym
- Hypaconine 14-benzoate Synonym
- Benzoylhypacoitine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 573.68 g/mol | CAS Common Chemistry |
| 573.6830000000001 g/mol | RDKit | |
| 573.683 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1C2C3CC1(O)C(OC)C(O)C2(O)C4C(OC)C5C6(COC)CN(C)C4C35C(OC)CC6)C=7C=CC=CC7 | CAS Common Chemistry |
| InChI | InChI=1S/C31H43NO9/c1-32-14-28(15-37-2)12-11-18(38-3)30-17-13-29(35)25(41-27(34)16-9-7-6-8-10-16)19(17)31(36,24(33)26(29)40-5)20(23(30)32)21(39-4)22(28)30/h6-10,17-26,33,35-36H,11-15H2,1-5H3/t17-,18+,19-,20?,21+,22-,23?,24+,25?,26+,28+,29-,30?,31-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MDFCJNFOINXVSU-ANXTVRNHSA-N | CAS Common Chemistry |
| Name | Benzoylhypaconine | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 127.15000000000002 Ų | RDKit |
| 127.15 Ų | RDKit | |
| 126.92 Ų | chempirical lib | |
| LogP | 0.7164000000000039 | RDKit |
| 0.7164 | RDKit | |
| Molar Refractivity | 144.91389999999984 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7742 | RDKit |
| 0.77 | chempirical lib | |
| Exact Mass | 573.2937819559999 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 |
|---|
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 = 573.68 g/mol. Edit any field — others recompute live.
