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KS I

CAT: 0931-T71013-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T71013-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
130752-21-5
Target
Others
Related Pathways
Others
Bioactivity
KS I is a gonadotropin antagonist and is a cyclolignan isolated from extracts of Lycopus and Lithosperum after oxidation with caffeic acid.
Smiles
C(O)(=O)C1C(C=2C(C=C1C(O)=O)=CC(O)=C(O)C2)C3=CC(O)=C(O)C=C3
Molecular Formula
C18H14O8
Molecular Weight
358.3
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1-(3,4-Dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2,3-dicarboxylic acid
CAS Number130752-21-5
PubChem CID3035586
IUPAC Name1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2,3-dicarboxylic acid
Molecular FormulaC18H14O8
Molecular Weight358.3
XLogP1.5
Topological Polar Surface Area156
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count26
Formal Charge0
Complexity602
SMILES
C1=CC(=C(C=C1C2C(C(=CC3=CC(=C(C=C23)O)O)C(=O)O)C(=O)O)O)O
InChI
InChI=1S/C18H14O8/c19-11-2-1-7(4-12(11)20)15-9-6-14(22)13(21)5-8(9)3-10(17(23)24)16(15)18(25)26/h1-6,15-16,19-22H,(H,23,24)(H,25,26)
InChIKey
WJMFXQBNYLYADA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(3,4-Dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2,3-dicarboxylic acid
CAS: 130752-21-5
CID: 3035586
Formula: C18H14O8
MW: 358.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight358.3
XLogP31.5
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass358.06886740
Monoisotopic Mass358.06886740
Topological Polar Surface Area156 Ų
Heavy Atom Count26
Formal Charge0
Complexity602
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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