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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
Names and Synonyms:
Midostaurin
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-
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)]-
9,13-Epoxy-1H,9H-diindolo[1,2,3-gh:3′,2′,1′-lm]pyrrolo[3,4-j][1,7]benzodiazonine, benzamide deriv.
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
CGP 41251
Benzoylstaurosporine
N-Benzoylstaurosporine
CGP 41231
Midostaurin
PKC 412
Rydapt
Identifiers:
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:
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 570.65 g/mol | CAS Common Chemistry |
| 570.6490000000002 g/mol | RDKit | |
| 570.22670544 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 |
| 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 |
| Molar Refractivity | 166.82329999999965 | RDKit |
