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Tomatidine
CAS: 77-59-8 | C27H45NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
77-59-8
Molecular Formula:
C27H45NO2
Molecular Mass:
415.66 g/mol
Names and Synonyms:
Tomatidine
Spirosolan-3-ol, (3β,5α,22β,25S)-
5α-Tomatidan-3β-ol
Tomatidine
(3β,5α,22β,25S)-Spirosolan-3-ol
Tomatidin
NSC 226903
Spirosolan-3-ol, (3β,5α,22α)-
Identifiers:
SMILES:
C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChI:
InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1
Key Properties
Melting Point
210.5 °C
CAS Common Chemistry
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 | 415.66 g/mol | CAS Common Chemistry |
| 415.66200000000026 g/mol | RDKit | |
| 415.34502968000004 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tomatidine | CAS Common Chemistry |
| Canonical SMILES | OC1CCC2(C)C(CCC3C2CCC4(C)C3CC5OC6(NCC(C)CC6)C(C)C54)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XYNPYHXGMWJBLV-VXPJTDKGSA-N | CAS Common Chemistry |
| Melting Point | 210.5 °C | CAS Common Chemistry |
| Name | Tomatidine | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 41.489999999999995 Ų | RDKit |
| LogP | 5.366800000000006 | RDKit |
| Molar Refractivity | 119.77550000000008 | RDKit |
