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Molecule
Rimexolone
CAS: 49697-38-3 · C24H34O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 49697-38-3
- Molecular Formula
- C24H34O3
- Molecular Mass
- 370.53 g/mol
Identifiers
CAS Registry Number
49697-38-3
SMILES
CCC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChI Key
QTTRZHGPGKRAFB-OOKHYKNYSA-N
InChI
InChI=1S/C24H34O3/c1-6-20(27)24(5)14(2)11-18-17-8-7-15-12-16(25)9-10-22(15,3)21(17)19(26)13-23(18,24)4/h9-10,12,14,17-19,21,26H,6-8,11,13H2,1-5H3/t14-,17+,18+,19+,21-,22+,23+,24-/m1/s1
Names and Synonyms
- Rimexolone Common Name
- Androsta-1,4-dien-3-one, 11-hydroxy-16,17-dimethyl-17-(1-oxopropyl)-, (11β,16α,17β)- Synonym
- (11β,16α,17β)-11-Hydroxy-16,17-dimethyl-17-(1-oxopropyl)androsta-1,4-dien-3-one Synonym
- 11β-Hydroxy-16α,17,21-trimethylpregna-1,4-diene-3,20-dione Synonym
- Org 6216 Synonym
- Rimexolone Synonym
- 11β-Hydroxy-16α,17α,21-trimethyl-5α-pregna-1,4-diene-3,20-dione Synonym
- Vexol Synonym
- Trimexolone Synonym
- Rimexel Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 370.53 g/mol | CAS Common Chemistry |
| 370.53300000000013 g/mol | RDKit | |
| 370.533 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C(=C1)CCC3C4CC(C)C(C(=O)CC)(C)C4(C)CC(O)C32)C | CAS Common Chemistry |
| InChI | InChI=1S/C24H34O3/c1-6-20(27)24(5)14(2)11-18-17-8-7-15-12-16(25)9-10-22(15,3)21(17)19(26)13-23(18,24)4/h9-10,12,14,17-19,21,26H,6-8,11,13H2,1-5H3/t14-,17+,18+,19+,21-,22+,23+,24-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QTTRZHGPGKRAFB-OOKHYKNYSA-N | CAS Common Chemistry |
| Melting Point | 258-268 °C | CAS Common Chemistry |
| Name | Rimexolone | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | 4.496500000000005 | RDKit |
| 4.4965 | RDKit | |
| Molar Refractivity | 105.95780000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 370.25079494799996 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
100
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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 = 370.53 g/mol. Edit any field — others recompute live.
