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Benzoylaconine
CAS: 466-24-0 | C32H45NO10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
466-24-0
Molecular Formula:
C32H45NO10
Molecular Mass:
603.71 g/mol
Names and Synonyms:
Benzoylaconine
Aconitane-3,8,13,14,15-pentol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 14-benzoate, (1α,3α,6α,14α,15α,16β)-
Picraconitine
11aH-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine, aconitane-3,8,13,14,15-pentol deriv.
Benzoylaconine
Benzaconine
Isaconitine
Pikraconitin
14-Benzoylaconine
14-O-Benzoylaconine
Aconine 14-benzoate
Identifiers:
SMILES:
CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)C34C1C([C@H](OC)[C@@H]32)[C@@]1(O)[C@@H](O)[C@H](OC)[C@@]2(O)C[C@@H]4[C@@H]1C2OC(=O)c1ccccc1
InChI:
InChI=1S/C32H45NO10/c1-6-33-14-29(15-39-2)18(34)12-19(40-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(38,25(35)27(30)42-5)21(24(31)33)22(41-4)23(29)31/h7-11,17-27,34-35,37-38H,6,12-15H2,1-5H3/t17-,18-,19+,20-,21?,22+,23-,24?,25+,26?,27+,29+,30-,31?,32-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 603.71 g/mol | CAS Common Chemistry |
| 603.7090000000003 g/mol | RDKit | |
| 603.3043466399998 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1C2C3CC1(O)C(OC)C(O)C2(O)C4C(OC)C5C6(COC)CN(CC)C4C35C(OC)CC6O)C=7C=CC=CC7 | CAS Common Chemistry |
| InChI | InChI=1S/C32H45NO10/c1-6-33-14-29(15-39-2)18(34)12-19(40-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(38,25(35)27(30)42-5)21(24(31)33)22(41-4)23(29)31/h7-11,17-27,34-35,37-38H,6,12-15H2,1-5H3/t17-,18-,19+,20-,21?,22+,23-,24?,25+,26?,27+,29+,30-,31?,32-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DHJXZSFKLJCHLH-ZAQOXDNJSA-N | CAS Common Chemistry |
| Name | Benzoylaconine | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 147.38000000000002 Ų | RDKit |
| LogP | 0.07730000000000503 | RDKit |
| Molar Refractivity | 150.92069999999984 | RDKit |
