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Molecule
Tigogenin
CAS: 77-60-1 · C27H44O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 77-60-1
- Molecular Formula
- C27H44O3
- Molecular Mass
- 416.65 g/mol
Identifiers
CAS Registry Number
77-60-1
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 Key
GMBQZIIUCVWOCD-MFRNJXNGSA-N
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
Names and Synonyms
- Tigogenin Synonym
- Spirostan-3-ol, (3β,5α,25R)- Synonym
- Tigogenin Synonym
- 5α-Spirostan-3β-ol, (25R)- Synonym
- 5α-Spirostan-3β-ol Synonym
- (3β,5α,25R)-Spirostan-3-ol Synonym
- (25R)-5α-Spirostan-3β-ol Synonym
- Ticogenin Synonym
- NSC 93754 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 416.65 g/mol | CAS Common Chemistry |
| 416.64600000000024 g/mol | RDKit | |
| 416.646 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 |
| 5.7938 | RDKit | |
| Molar Refractivity | 117.72480000000009 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 416.32904526799996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| 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 = 416.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C27H44O3.
