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Tigogenin
CAS: 77-60-1 | C27H44O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
77-60-1
Molecular Formula:
C27H44O3
Molecular Mass:
416.65 g/mol
Names and Synonyms:
Tigogenin
Spirostan-3-ol, (3β,5α,25R)-
Tigogenin
5α-Spirostan-3β-ol, (25R)-
5α-Spirostan-3β-ol
(3β,5α,25R)-Spirostan-3-ol
(25R)-5α-Spirostan-3β-ol
Ticogenin
NSC 93754
Identifiers:
SMILES:
C[C@@H]1CC[C@@]2(OC1)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/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
Key Properties
Melting Point
205.5 °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 | 416.65 g/mol | CAS Common Chemistry |
| 416.64600000000024 g/mol | RDKit | |
| 416.32904526799996 g/mol | RDKit | |
| Canonical SMILES | OC1CCC2(C)C(CCC3C2CCC4(C)C3CC5OC6(OCC(C)CC6)C(C)C54)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GMBQZIIUCVWOCD-MFRNJXNGSA-N | CAS Common Chemistry |
| Melting Point | 205.5 °C | CAS Common Chemistry |
| Name | Tigogenin | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.69 Ų | RDKit |
| LogP | 5.793800000000006 | RDKit |
| Molar Refractivity | 117.72480000000009 | RDKit |
