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Molecule
Cholesteryl Hemisuccinate
CAS: 1510-21-0 · C31H50O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1510-21-0
- Molecular Formula
- C31H50O4
- Molecular Mass
- 486.74 g/mol
Identifiers
CAS Registry Number
1510-21-0
SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI Key
WLNARFZDISHUGS-MIXBDBMTSA-N
InChI
InChI=1S/C31H50O4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-29(34)14-13-28(32)33)15-17-30(22,4)27(24)16-18-31(25,26)5/h9,20-21,23-27H,6-8,10-19H2,1-5H3,(H,32,33)/t21-,23+,24+,25-,26+,27+,30+,31-/m1/s1
Names and Synonyms
- Cholesteryl Hemisuccinate Common Name
- Cholest-5-en-3-ol (3β)-, 3-(hydrogen butanedioate) Synonym
- Cholesterol, hydrogen succinate Synonym
- Cholest-5-en-3-ol (3β)-, hydrogen butanedioate Synonym
- Cholesteryl hemisuccinate Synonym
- Cholesteryl hydrogen succinate Synonym
- Cholesterol hemisuccinate Synonym
- 3-[(Cholest-5-en-3β-yl)oxycarbonyl]propionic acid Synonym
- Cholesteryl monosuccinate Synonym
- 3-(3-Cholesteryloxycarbonyl)propionic acid Synonym
- Mono(cholesteryl) succinate Synonym
- Succinic acid monocholesteryl ester Synonym
- 3-Cholesteryloxycarbonylpropanoic acid Synonym
- Cholesterol monosuccinate Synonym
- Succinate cholesterol monoester Synonym
- CHEMS Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 486.74 g/mol | CAS Common Chemistry |
| 486.7370000000004 g/mol | RDKit | |
| 486.737 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC(=O)OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C31H50O4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-29(34)14-13-28(32)33)15-17-30(22,4)27(24)16-18-31(25,26)5/h9,20-21,23-27H,6-8,10-19H2,1-5H3,(H,32,33)/t21-,23+,24+,25-,26+,27+,30+,31-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WLNARFZDISHUGS-MIXBDBMTSA-N | CAS Common Chemistry |
| Melting Point | 175-175.5 °C | CAS Common Chemistry |
| Name | Cholesteryl hemisuccinate | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| 63.6 Ų | RDKit | |
| LogP | 7.804400000000009 | RDKit |
| 7.8044 | RDKit | |
| Molar Refractivity | 139.79579999999993 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.871 | RDKit |
| 0.87 | chempirical lib | |
| Exact Mass | 486.37091007999993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 486.74 g/mol. Edit any field — others recompute live.
