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Molecule
Stearyl Glycyrrhetinate
CAS: 13832-70-7 · C48H82O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13832-70-7
- Molecular Formula
- C48H82O4
- Molecular Mass
- 723.18 g/mol
Identifiers
CAS Registry Number
13832-70-7
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChI Key
WNIFXKPDILJURQ-JKPOUOEOSA-N
InChI
InChI=1S/C48H82O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33-52-42(51)45(5)30-29-44(4)31-32-47(7)36(37(44)35-45)34-38(49)41-46(6)27-26-40(50)43(2,3)39(46)25-28-48(41,47)8/h34,37,39-41,50H,9-33,35H2,1-8H3/t37-,39-,40-,41+,44+,45-,46-,47+,48+/m0/s1
Names and Synonyms
- Stearyl Glycyrrhetinate Synonym
- Olean-12-en-29-oic acid, 3-hydroxy-11-oxo-, octadecyl ester, (3β,20β)- Synonym
- Olean-12-en-30-oic acid, 3β-hydroxy-11-oxo-, octadecyl ester Synonym
- Stearyl glycyrrhetinate Synonym
- α-Glycyrrhetinic acid stearyl ester Synonym
- n-Octadecyl glycyrrhetinate Synonym
- Octadecyl glycyrrhetinate Synonym
- Stearyl glycyrrhetate Synonym
- CO-Grhetinol Synonym
- Sea og Retinol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 723.18 g/mol | CAS Common Chemistry |
| 723.1799999999998 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCCCCCCCCCCCCCCCCC)C1(C)CCC2(C)CCC3(C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C48H82O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33-52-42(51)45(5)30-29-44(4)31-32-47(7)36(37(44)35-45)34-38(49)41-46(6)27-26-40(50)43(2,3)39(46)25-28-48(41,47)8/h34,37,39-41,50H,9-33,35H2,1-8H3/t37-,39-,40-,41+,44+,45-,46-,47+,48+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WNIFXKPDILJURQ-JKPOUOEOSA-N | CAS Common Chemistry |
| Melting Point | 116-118 °C | CAS Common Chemistry |
| Name | Stearyl glycyrrhetinate | CAS Common Chemistry |
| Heavy Atom Count | 52 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 18 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| 63.6 Ų | RDKit | |
| LogP | 13.132699999999977 | RDKit |
| 13.1327 | RDKit | |
| Molar Refractivity | 215.94079999999906 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 722.621311104 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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 = 723.18 g/mol. Edit any field — others recompute live.
