Metabolite CGP 52421
- Name
- CGP 52421
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- D9B1PJ9MWX
- CAS number
- Not Available
- Weight
- Average: 586.648
Monoisotopic: 586.221620082 - Chemical Formula
- C35H30N4O5
- InChI Key
- ZZSBPGIGIUFJRA-YMZPHHGTSA-N
- InChI
- InChI=1S/C35H30N4O5/c1-35-31(43-3)23(37(2)34(42)18-11-5-4-6-12-18)17-24(44-35)38-21-15-9-7-13-19(21)25-27-28(33(41)36-32(27)40)26-20-14-8-10-16-22(20)39(35)30(26)29(25)38/h4-16,23-24,31,33,41H,17H2,1-3H3,(H,36,40)/t23-,24-,31-,33?,35+/m1/s1
- IUPAC Name
- N-[(2S,3R,4R,6R)-18-hydroxy-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8(13),9,11,14(28),15(19),20(27),21(26),22,24-nonaen-4-yl]-N-methylbenzamide
- SMILES
- CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3C(O)NC1=O)N(C)C(=O)C1=CC=CC=C1
- Reactions
- Midostaurin CGP 52421
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 241.79776 predictedDeepCCS 1.0 (2019) [M+H]+ 243.69318 predictedDeepCCS 1.0 (2019) [M+Na]+ 249.75334 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 57579701
- Predicted Properties
Property Value Source Water Solubility 0.023 mg/mL ALOGPS logP 4.1 ALOGPS logP 5.07 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 10.73 Chemaxon pKa (Strongest Basic) -0.93 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 97.96 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 163.64 m3·mol-1 Chemaxon Polarizability 61.56 Å3 Chemaxon Number of Rings 9 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon