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CI 1020

CAT: 0931-T22663-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T22663-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
162256-50-0
Target
Endothelin Receptor, Others
Related Pathways
Others, GPCR/G Protein
Bioactivity
Endothelin-A receptor (ETA) antagonist
Smiles
C(C=1C(O)(OC(=O)C1C=2C=C3C(=CC2)OCO3)C4=CC=C(OC)C=C4)C5=CC(OC)=C(OC)C(OC)=C5
Molecular Formula
C28H26O9
Molecular Weight
506.5
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CI 1020
CAS Number162256-50-0
PubChem CID9870830
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one
Molecular FormulaC28H26O9
Molecular Weight506.5
XLogP4
Topological Polar Surface Area102
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count37
Formal Charge0
Complexity824
SMILES
COC1=CC=C(C=C1)C2(C(=C(C(=O)O2)C3=CC4=C(C=C3)OCO4)CC5=CC(=C(C(=C5)OC)OC)OC)O
InChI
InChI=1S/C28H26O9/c1-31-19-8-6-18(7-9-19)28(30)20(11-16-12-23(32-2)26(34-4)24(13-16)33-3)25(27(29)37-28)17-5-10-21-22(14-17)36-15-35-21/h5-10,12-14,30H,11,15H2,1-4H3
InChIKey
PWIPORDFWDZCJG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CI 1020
CAS: 162256-50-0
CID: 9870830
Formula: C28H26O9
MW: 506.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight506.5
XLogP34
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass506.15768240
Monoisotopic Mass506.15768240
Topological Polar Surface Area102 Ų
Heavy Atom Count37
Formal Charge0
Complexity824
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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