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Cholenic Acid
CAS: 5255-17-4 | C24H38O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5255-17-4
Molecular Formula:
C24H38O3
Molecular Mass:
374.57 g/mol
Names and Synonyms:
Cholenic Acid
Chol-5-en-24-oic acid, 3-hydroxy-, (3β)-
Chol-5-en-24-oic acid, 3β-hydroxy-
Chol-5-enic acid, 3β-hydroxy-
(3β)-3-Hydroxychol-5-en-24-oic acid
3β-Hydroxychol-5-enoic acid
3β-Hydroxychol-5-en-24-ic acid
Δ5-Cholenic acid
3β-Hydroxychol-5-en-24-oic acid
3β-Hydroxy-5-cholenic acid
3β-Hydroxycholenoic acid
Cholenic acid
Δ5-3β-Hydroxycholenic acid
3β-Hydroxy-Δ5-cholenic acid
ZINC 04831336
Identifiers:
SMILES:
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI:
InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5,15,17-21,25H,4,6-14H2,1-3H3,(H,26,27)/t15-,17+,18+,19-,20+,21+,23+,24-/m1/s1
Key Properties
Melting Point
169-170 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 374.57 g/mol | CAS Common Chemistry |
| 374.5650000000002 g/mol | RDKit | |
| 374.28209507599996 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C | CAS Common Chemistry |
| InChI | InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5,15,17-21,25H,4,6-14H2,1-3H3,(H,26,27)/t15-,17+,18+,19-,20+,21+,23+,24-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HIAJCGFYHIANNA-QIZZZRFXSA-N | CAS Common Chemistry |
| Melting Point | 169-170 °C | CAS Common Chemistry |
| Name | Cholenic acid | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 5.427200000000005 | RDKit |
| Molar Refractivity | 107.23360000000008 | RDKit |
