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11Α-Hydroxymexrenone
CAS: 192704-56-6 | C24H32O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
192704-56-6
Molecular Formula:
C24H32O6
Molecular Mass:
416.51 g/mol
Names and Synonyms:
11Α-Hydroxymexrenone
Pregn-4-ene-7,21-dicarboxylic acid, 11,17-dihydroxy-3-oxo-, γ-lactone, methyl ester, (7α,11α,17α)-
11α-Hydroxymexrenone
11α,17β-Dihydroxypregn-4-en-3-one 7α,21-dicarboxylic acid γ-lactone methyl ester
11α-Hydroxy-7α-(methoxycarbonyl)-3-oxopregn-4-ene-21,17α-carbolactone
Identifiers:
SMILES:
COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2[C@@H]1[C@@H]1CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]2O
InChI:
InChI=1S/C24H32O6/c1-22-7-4-14(25)10-13(22)11-15(21(28)29-3)19-16-5-8-24(9-6-18(27)30-24)23(16,2)12-17(26)20(19)22/h10,15-17,19-20,26H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,20+,22+,23+,24-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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 |
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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 | 416.51 g/mol | CAS Common Chemistry |
| 416.5140000000003 g/mol | RDKit | |
| 416.2198887439999 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2(CC1)CCC3C4C(C(=O)OC)CC5=CC(=O)CCC5(C)C4C(O)CC32C | CAS Common Chemistry |
| InChI | InChI=1S/C24H32O6/c1-22-7-4-14(25)10-13(22)11-15(21(28)29-3)19-16-5-8-24(9-6-18(27)30-24)23(16,2)12-17(26)20(19)22/h10,15-17,19-20,26H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,20+,22+,23+,24-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZYDNRZOTRVTMRC-IIYDDONESA-N | CAS Common Chemistry |
| Name | 11α-Hydroxymexrenone | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 89.9 Ų | RDKit |
| LogP | 2.9640000000000017 | RDKit |
| Molar Refractivity | 107.04580000000006 | RDKit |
