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Molecule
Solasodine
CAS: 126-17-0 · C27H43NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 126-17-0
- Molecular Formula
- C27H43NO2
- Molecular Mass
- 413.65 g/mol
Identifiers
CAS Registry Number
126-17-0
SMILES
C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChI Key
KWVISVAMQJWJSZ-VKROHFNGSA-N
InChI
InChI=1S/C27H43NO2/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/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
Names and Synonyms
- Solasodine Common Name
- Spirosol-5-en-3-ol, (3β,22α,25R)- Synonym
- Solasod-5-en-3β-ol Synonym
- Spiro[8H-naphth[2′,1′:4,5]indeno[2,1-b]furan-8,2′-piperidine], spirosol-5-en-3-ol deriv. Synonym
- (3β,22α,25R)-Spirosol-5-en-3-ol Synonym
- Purapuridine Synonym
- Solancarpidine Synonym
- Solasodin Synonym
- Solasodine Synonym
- NSC 178260 Synonym
- NSC 179187 Synonym
- (-)-Solasodine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 413.65 g/mol | CAS Common Chemistry |
| 413.6460000000003 g/mol | RDKit | |
| 413.646 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Solasodine | CAS Common Chemistry |
| Canonical SMILES | OC1CC2=CCC3C(CCC4(C)C3CC5OC6(NCC(C)CC6)C(C)C54)C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C27H43NO2/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/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KWVISVAMQJWJSZ-VKROHFNGSA-N | CAS Common Chemistry |
| Melting Point | 200-202 °C | CAS Common Chemistry |
| Name | Solasodine | 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 |
| 41.49 Ų | RDKit | |
| LogP | 5.2869000000000055 | RDKit |
| 5.2869 | RDKit | |
| Molar Refractivity | 119.75150000000008 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9259 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 413.32937961600004 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 = 413.65 g/mol. Edit any field — others recompute live.
