Back to Search
Molecule
Spirosolan-3-Ol, Hydrochloride (1:1), (3Β,5Α,22Β,25S)-
CAS: 6192-62-7 · C27H46ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6192-62-7
- Molecular Formula
- C27H46ClNO2
- Molecular Mass
- 452.12 g/mol
Identifiers
CAS Registry Number
6192-62-7
SMILES
C[C@H]1CC[C@]2(NC1)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.Cl
InChI Key
SXXHVPYRDFJKPG-VXJLCZPPSA-N
InChI
InChI=1S/C27H45NO2.ClH/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;/h16-24,28-29H,5-15H2,1-4H3;1H/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-;/m0./s1
Names and Synonyms
- Spirosolan-3-Ol, Hydrochloride (1:1), (3Β,5Α,22Β,25S)- Synonym
- Spirosolan-3-ol, hydrochloride (1:1), (3β,5α,22β,25S)- Synonym
- 5α-Tomatidin-3β-ol, hydrochloride Synonym
- Spirosolan-3-ol, hydrochloride, (3β,5α,22β,25S)- Synonym
- Tomatidin hydrochloride Synonym
- Tomatidine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 452.12 g/mol | CAS Common Chemistry |
| 452.1230000000002 g/mol | RDKit | |
| 452.123 g/mol | RDKit | |
| Canonical SMILES | Cl.OC1CCC2(C)C(CCC3C2CCC4(C)C3CC5OC6(NCC(C)CC6)C(C)C54)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C27H45NO2.ClH/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;/h16-24,28-29H,5-15H2,1-4H3;1H/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SXXHVPYRDFJKPG-VXJLCZPPSA-N | CAS Common Chemistry |
| Melting Point | 275-280 °C (decomp) | CAS Common Chemistry |
| Name | Spirosolan-3-ol, hydrochloride (1:1), (3β,5α,22β,25S)- | CAS Common Chemistry |
| Heavy Atom Count | 31 | 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 | 5.788600000000008 | RDKit |
| 5.7886 | RDKit | |
| Molar Refractivity | 127.02350000000007 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 451.321707392 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 452.12 g/mol. Edit any field — others recompute live.
