Back to Search
Molecule
Midostaurin
CAS: 120685-11-2 · C35H30N4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 120685-11-2
- Molecular Formula
- C35H30N4O4
- Molecular Mass
- 570.65 g/mol
Identifiers
CAS Registry Number
120685-11-2
SMILES
CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(O)=NC4
InChI Key
BMGQWWVMWDBQGC-AKZXJVOYSA-N
InChI
InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26+,32-,35+/m1/s1
Names and Synonyms
- Midostaurin Synonym
- Benzamide, N-[(9S,10R,11R,13R)-2,3,10,11,12,13-hexahydro-10-methoxy-9-methyl-1-oxo-9,13-epoxy-1H,9H-diindolo[1,2,3-gh:3′,2′,1′-lm]pyrrolo[3,4-j][1,7]benzodiazonin-11-yl]-N-methyl- Synonym
- Benzamide, N-(2,3,10,11,12,13-hexahydro-10-methoxy-9-methyl-1-oxo-9,13-epoxy-1H,9H-diindolo[1,2,3-gh:3′,2′,1′-lm]pyrrolo[3,4-j][1,7]benzodiazonin-11-yl)-N-methyl-, [9S-(9α,10β,11β,13α)]- Synonym
- 9,13-Epoxy-1H,9H-diindolo[1,2,3-gh:3′,2′,1′-lm]pyrrolo[3,4-j][1,7]benzodiazonine, benzamide deriv. Synonym
- N-[(9S,10R,11R,13R)-2,3,10,11,12,13-Hexahydro-10-methoxy-9-methyl-1-oxo-9,13-epoxy-1H,9H-diindolo[1,2,3-gh:3′,2′,1′-lm]pyrrolo[3,4-j][1,7]benzodiazonin-11-yl]-N-methylbenzamide Synonym
- CGP 41251 Synonym
- Benzoylstaurosporine Synonym
- N-Benzoylstaurosporine Synonym
- CGP 41231 Synonym
- Midostaurin Synonym
- PKC 412 Synonym
- Rydapt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 570.65 g/mol | CAS Common Chemistry |
| 570.6490000000002 g/mol | RDKit | |
| 570.649 g/mol | RDKit | |
| Canonical SMILES | O=C1NCC=2C1=C3C4=CC=CC=C4N5C3=C6C2C=7C=CC=CC7N6C8(OC5CC(N(C(=O)C=9C=CC=CC9)C)C8OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26+,32-,35+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BMGQWWVMWDBQGC-AKZXJVOYSA-N | CAS Common Chemistry |
| Name | Midostaurin | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 81.22 Ų | RDKit |
| LogP | 6.481600000000007 | RDKit |
| 6.4816 | RDKit | |
| Molar Refractivity | 166.82329999999965 cm³/mol | RDKit |
| Ring Count | 9 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2571 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 570.22670544 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 570.65 g/mol. Edit any field — others recompute live.
