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Molecule
25-Hydroxycholesterol
CAS: 2140-46-7 · C27H46O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2140-46-7
- Molecular Formula
- C27H46O2
- Molecular Mass
- 402.66 g/mol
Identifiers
CAS Registry Number
2140-46-7
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI Key
INBGSXNNRGWLJU-ZHHJOTBYSA-N
InChI
InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1
Names and Synonyms
- 25-Hydroxycholesterol Synonym
- Cholest-5-ene-3,25-diol, (3β)- Synonym
- Cholest-5-ene-3β,25-diol Synonym
- (3β)-Cholest-5-ene-3,25-diol Synonym
- 25-Hydroxycholesterol Synonym
- 5-Cholesten-3β,25-diol Synonym
- 25-Hydroxy-5-cholestene-3β-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 402.66 g/mol | CAS Common Chemistry |
| 402.66300000000024 g/mol | RDKit | |
| 402.663 g/mol | RDKit | |
| Canonical SMILES | OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(O)(C)C)C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=INBGSXNNRGWLJU-ZHHJOTBYSA-N | CAS Common Chemistry |
| Melting Point | 177-179 °C | CAS Common Chemistry |
| Name | 25-Hydroxycholesterol | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 6.5036000000000085 | RDKit |
| 6.5036 | RDKit | |
| Molar Refractivity | 120.51260000000009 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9259 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 402.349780712 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 402.66 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C27H46O2.
