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Molecule
Mifepristone
CAS: 84371-65-3 · C29H35NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 84371-65-3
- Molecular Formula
- C29H35NO2
- Molecular Mass
- 429.60 g/mol
Identifiers
CAS Registry Number
84371-65-3
SMILES
CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChI Key
VKHAHZOOUSRJNA-GCNJZUOMSA-N
InChI
InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1
Names and Synonyms
- Mifepristone Common Name
- Estra-4,9-dien-3-one, 11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(1-propyn-1-yl)-, (11β,17β)- Synonym
- Estra-4,9-dien-3-one, 11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(1-propynyl)-, (11β,17β)- Synonym
- (11β,17β)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-17-(1-propyn-1-yl)estra-4,9-dien-3-one Synonym
- RU 486 Synonym
- RU 38486 Synonym
- RU 486-6 Synonym
- R 38486 Synonym
- Mifepristone Synonym
- Mifegyne Synonym
- Mifestone Synonym
- CDB 2477 Synonym
- Mifeprex Synonym
- 17β-Hydroxy-11β-[4-(dimethylamino)-phenyl]-17α-(prop-1-ynyl)-estra-4,9-dien-3-one Synonym
- C 1073 Synonym
- VGX 410 Synonym
- MTPill Synonym
- Pencrofton Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 429.60 g/mol | CAS Common Chemistry |
| 429.6040000000001 g/mol | RDKit | |
| 429.604 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2C(=C3C(C4=CC=C(C=C4)N(C)C)CC5(C)C(CCC5(O)C#CC)C3CC2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VKHAHZOOUSRJNA-GCNJZUOMSA-N | CAS Common Chemistry |
| Melting Point | 150 °C | CAS Common Chemistry |
| Name | Mifepristone | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.54 Ų | RDKit |
| 40.31 Ų | chempirical lib | |
| LogP | 5.406500000000006 | RDKit |
| 5.4065 | RDKit | |
| Molar Refractivity | 129.4318 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5517 | RDKit |
| 0.55 | chempirical lib | |
| Exact Mass | 429.26677936000004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 429.60 g/mol. Edit any field — others recompute live.
