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Cholesteryl Hemisuccinate
CAS: 1510-21-0 | C31H50O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1510-21-0
Molecular Formula:
C31H50O4
Molecular Mass:
486.74 g/mol
Names and Synonyms:
Cholesteryl Hemisuccinate
Cholest-5-en-3-ol (3β)-, 3-(hydrogen butanedioate)
Cholesterol, hydrogen succinate
Cholest-5-en-3-ol (3β)-, hydrogen butanedioate
Cholesteryl hemisuccinate
Cholesteryl hydrogen succinate
Cholesterol hemisuccinate
3-[(Cholest-5-en-3β-yl)oxycarbonyl]propionic acid
Cholesteryl monosuccinate
3-(3-Cholesteryloxycarbonyl)propionic acid
Mono(cholesteryl) succinate
Succinic acid monocholesteryl ester
3-Cholesteryloxycarbonylpropanoic acid
Cholesterol monosuccinate
Succinate cholesterol monoester
CHEMS
Identifiers:
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:
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
Key Properties
Melting Point
175-175.5 °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 | 486.74 g/mol | CAS Common Chemistry |
| 486.7370000000004 g/mol | RDKit | |
| 486.37091007999993 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 |
| LogP | 7.804400000000009 | RDKit |
| Molar Refractivity | 139.79579999999993 | RDKit |
