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ML753286

CAT: 0013-GTR19204412-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19204412-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
ML753286
CAS Number
1699720-89-2
Field of Research
Epigenetics & Chromatin, Pharmacology & Drug Discovery, Signal Transduction
Smiles
[H][C@]12Cc3c ([nH]c4cc (OC) ccc34) [C@H] (CC (C) C) N1C (=O) [C@H] (C) NC2=O
Molecular Formula
C20H25N3O3
Molecular Weight
355.43
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(2S,5S,8R)-14-methoxy-5-methyl-2-(2-methylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CAS Number1699720-89-2
PubChem CID118017423
IUPAC Name(2S,5S,8R)-14-methoxy-5-methyl-2-(2-methylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
Molecular FormulaC20H25N3O3
Molecular Weight355.4
XLogP2.7
Topological Polar Surface Area74.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count26
Formal Charge0
Complexity581
SMILES
C[C@H]1C(=O)N2[C@H](CC3=C([C@@H]2CC(C)C)NC4=C3C=CC(=C4)OC)C(=O)N1
InChI
InChI=1S/C20H25N3O3/c1-10(2)7-16-18-14(13-6-5-12(26-4)8-15(13)22-18)9-17-19(24)21-11(3)20(25)23(16)17/h5-6,8,10-11,16-17,22H,7,9H2,1-4H3,(H,21,24)/t11-,16-,17+/m0/s1
InChIKey
XDVXQQDQFWVCAU-MZPVMMEZSA-N
Chemical Structure
2D Structure
2D structure of (2S,5S,8R)-14-methoxy-5-methyl-2-(2-methylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CAS: 1699720-89-2
CID: 118017423
Formula: C20H25N3O3
MW: 355.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight355.4
XLogP32.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass355.18959167
Monoisotopic Mass355.18959167
Topological Polar Surface Area74.4 Ų
Heavy Atom Count26
Formal Charge0
Complexity581
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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