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(S) -3-Hydroxy Midostaurin

CAT: 0013-GTR19204890-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19204890-01Size:25 mg
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Description
(S) -3-Hydroxy Midostaurin
CAS Number
945260-14-0
Field of Research
Cardiovascular Research, Metabolism Research, Pharmacology & Drug Discovery, Signal Transduction
Smiles
C[C@]12N3C=4C5=C (C6=C (C4C=7C3=CC=CC7) [C@H] (O) NC6=O) C=8C (N5[C@] (O1) (C[C@@H] (N (C (=O) C9=CC=CC=C9) C) [C@H]2OC) [H]) =CC=CC8
Molecular Formula
C35H30N4O5
Molecular Weight
586.64
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(S)-3-Hydroxy Midostaurin
CAS Number945260-14-0
PubChem CID52945601
IUPAC NameN-[(2S,3R,4R,6R,18S)-18-hydroxy-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylbenzamide
Molecular FormulaC35H30N4O5
Molecular Weight586.6
XLogP4.3
Topological Polar Surface Area98
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count44
Formal Charge0
Complexity1180
SMILES
C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)[C@@H](NC6=O)O)N(C)C(=O)C9=CC=CC=C9)OC
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
InChIKey
ZZSBPGIGIUFJRA-AKIDMACVSA-N
Chemical Structure
2D Structure
2D structure of (S)-3-Hydroxy Midostaurin
CAS: 945260-14-0
CID: 52945601
Formula: C35H30N4O5
MW: 586.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight586.6
XLogP34.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass586.22162007
Monoisotopic Mass586.22162007
Topological Polar Surface Area98 Ų
Heavy Atom Count44
Formal Charge0
Complexity1180
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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