- InChI
- InChI=1S/C27H45NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,29H,5-15H2,1-4H3/t16?,17?,18?,19-,20?,21?,22?,23?,24?,25?,26?,27?/m1/s1
- InChI Key
- JALVTHFTYRPDMB-ICOJOGTOSA-N
- Formula
- C27H45NO
- SMILES
-
CC1CCC2C(C)C3C(CC4C5CCC6CC(O)C
CC6(C)C5CCC43C)N2C1 - Molecular Weight1
- 399.65
- CAS
- 474-08-8
- Other Names
-
- (22R,25S)-5«alpha»-Solanidan-3«beta»-ol
- Demissidin
- Demissidine
- 22R,25S-5«alpha»-Solanidanine-3«beta»-ol
- 5«alpha»-Solanidan-3«beta»-ol
- 5«alpha»-Solanidan-3«beta»-ol, (22R,25S)-
- (22S,25S)-5-«alpha»-Solanidanine-3-«beta»-ol
- (22S,25S)-5-«alpha»-Solanidan-3-«beta»-ol
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.6535 | Relay (1.0) Calculated Property | |
| ΔfG° | 212.89 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -459.88 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 146.91 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.36 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.83 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.735 | Crippen Calculated Property | |
| McVol | 341.980 | ml/mol | McGowan Calculated Property |
| Pc | 415.89 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [3137.00; 3137.00] |
|
|
| Inp | 3137.00 | NIST | |
| Inp | 3137.00 | NIST | |
| Tboil | 714.54 | K | Relay (1.0) Calculated Property |
| Tc | 1025.03 | K | Relay (1.0) Calculated Property |
| Tfus | 489.22 | K | Relay (1.0) Calculated Property |
| Vc | 1.285 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Solanidan-3-ol, (3«beta»,5«alpha»)-.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- McGowan Method
- NIST Webbook
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