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Antimalarial agent 16

CAT: 0013-GTR19185044-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19185044-02Size:50 mg
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Description
Antimalarial agent 16
CAS Number
2773408-33-4
Field of Research
Infectious Disease & Virology
Smiles
O ([C@@H] (C (=O) N1[C@H] (C (OC) =O) CC2=C (C1) NC=3C2=CC=CC3) C) C4=C5C (=CC (C) =C4) OC (=O) C=C5CCCC
Molecular Formula
C30H32N2O6
Molecular Weight
516.58
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Antimalarial agent 16
CAS Number2773408-33-4
PubChem CID165412598
IUPAC Namemethyl (3S)-2-[(2R)-2-(4-butyl-7-methyl-2-oxochromen-5-yl)oxypropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
Molecular FormulaC30H32N2O6
Molecular Weight516.6
XLogP5.3
Topological Polar Surface Area97.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count38
Formal Charge0
Complexity936
SMILES
CCCCC1=CC(=O)OC2=C1C(=CC(=C2)C)O[C@H](C)C(=O)N3CC4=C(C[C@H]3C(=O)OC)C5=CC=CC=C5N4
InChI
InChI=1S/C30H32N2O6/c1-5-6-9-19-14-27(33)38-26-13-17(2)12-25(28(19)26)37-18(3)29(34)32-16-23-21(15-24(32)30(35)36-4)20-10-7-8-11-22(20)31-23/h7-8,10-14,18,24,31H,5-6,9,15-16H2,1-4H3/t18-,24+/m1/s1
InChIKey
BATLVNNXAABWSL-KOSHJBKYSA-N
Chemical Structure
2D Structure
2D structure of Antimalarial agent 16
CAS: 2773408-33-4
CID: 165412598
Formula: C30H32N2O6
MW: 516.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight516.6
XLogP35.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass516.22603674
Monoisotopic Mass516.22603674
Topological Polar Surface Area97.9 Ų
Heavy Atom Count38
Formal Charge0
Complexity936
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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