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AF 698

CAT: 0013-GTR19195887-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19195887-01Size:25 mg
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Description
AF 698 is a small molecule peripheral vasodilator. Research indicates it may confer protection against mortality in hypobaric hypoxia models, making it a candidate for investigating conditions like altitude sickness and ischemia-reperfusion injury in both in vivo and in vitro studies.
CAS Number
82958-11-0
Smiles
C (OC1C=2C (C (=O) O1) =CC=CC2) (=O) C=3N4C=5[C@@]6 ([C@] (CC) (C3) CCCN6CCC5C=7C4=CC=CC7) [H]
Molecular Formula
C28H26N2O4
Molecular Weight
454.52
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

AF 698

structure given in first source

CAS Number82958-11-0
PubChem CID157924
IUPAC Name(3-oxo-1H-2-benzofuran-1-yl) (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
Molecular FormulaC28H26N2O4
Molecular Weight454.5
XLogP5
Topological Polar Surface Area60.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count34
Formal Charge0
Complexity903
SMILES
CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OC6C7=CC=CC=C7C(=O)O6
InChI
InChI=1S/C28H26N2O4/c1-2-28-13-7-14-29-15-12-18-17-8-5-6-11-21(17)30(23(18)24(28)29)22(16-28)26(32)34-27-20-10-4-3-9-19(20)25(31)33-27/h3-6,8-11,16,24,27H,2,7,12-15H2,1H3/t24-,27?,28+/m1/s1
InChIKey
PEZLCFUBKMKIJA-NMZBPYGDSA-N
Chemical Structure
2D Structure
2D structure of AF 698
CAS: 82958-11-0
CID: 157924
Formula: C28H26N2O4
MW: 454.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight454.5
XLogP35
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass454.18925731
Monoisotopic Mass454.18925731
Topological Polar Surface Area60.8 Ų
Heavy Atom Count34
Formal Charge0
Complexity903
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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