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AF 698

CAT: 0931-T29683-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T29683-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
82958-11-0
Target
Others
Related Pathways
Others
Bioactivity
AF 698 is a peripheral vasodilator. AF 698 may have a protective effect against the lethalality of hypobaric hypoxia.
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
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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