- InChI
- InChI=1S/C32H62N2O5Si3/c1-30-18-16-24(38-41(8,9)10)20-23(30)14-15-25-26-17-19-32(39-42(11,12)13,28(34-36-4)22-37-40(5,6)7)31(26,2)21-27(29(25)30)33-35-3/h23-26,29H,14-22H2,1-13H3/t23-,24+,25?,26?,29?,30-,31-,32-/m1/s1
- InChI Key
- GRUGCVVBQPMXKS-BCVDSYQDSA-N
- Formula
- C32H62N2O5Si3
- SMILES
-
CON=C1CC2(C)C(CCC2(O[Si](C)(C)
C)C(CO[Si](C)(C)C)=NOC)C2CCC3C C(O[Si](C)(C)C)CCC3(C)C12 - Molecular Weight1
- 639.10
- Other Names
-
- 5«beta»-Pregnane-3«alpha», 17«alpha», 21-triol-11, 20-dione (THE), MO TMS
- 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.
- 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 | 0.9195 | Relay (1.0) Calculated Property | |
| ΔfG° | 59.49 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -1044.91 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 116.66 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.20 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.69 | Relay (1.0) Calculated Property | |
| logPoct/wat | 8.306 | Crippen Calculated Property | |
| Inp | [2960.00; 2983.00] |
|
|
| Inp | 2978.00 | NIST | |
| Inp | 2982.00 | NIST | |
| Inp | 2960.00 | NIST | |
| Inp | 2977.00 | NIST | |
| Inp | 2977.00 | NIST | |
| Inp | 2965.00 | NIST | |
| Inp | 2983.00 | NIST | |
| Inp | 2960.00 | NIST | |
| Inp | 2983.00 | NIST | |
| Tboil | 736.23 | K | Relay (1.0) Calculated Property |
| Tc | 1000.81 | K | Relay (1.0) Calculated Property |
| Tfus | 364.13 | K | Relay (1.0) Calculated Property |
| Vc | 1.984 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 3A,17A,21-Trihydroxy-5B-pregnan-11,20-dione, MO TMS.
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
- NIST Webbook
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