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Kadsulignan C

CAT: 0013-GTR19218354-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19218354-01Size:1 mg
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Description
Kadsulignan C is a spirobenzofuranoid dibenzocyclooctadiene lignan obtained from Kadsura oblongifolia. Research indicates it exhibits anti-inflammatory and cytotoxic activities in vitro, making it a compound of interest for pharmacological and natural product studies.
CAS Number
137637-49-1
Smiles
O=C (OC1C2=CC=3OCOC3C=4OCC5 (C (=O) C (OC) =C (OC) C=C5C (OC (=O) C) C (O) (C) C1C) C42) C=6C=CC=CC6
Molecular Formula
C31H30O11
Molecular Weight
578.56
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Kadsulignan C

Kadsulignan C has been reported in Kadsura longipedunculata with data available.

CAS Number137637-49-1
PubChem CID138112788
IUPAC Name(15-acetyloxy-14-hydroxy-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl) benzoate
Molecular FormulaC31H30O11
Molecular Weight578.6
XLogP2.8
Topological Polar Surface Area136
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Heavy Atom Count42
Formal Charge0
Complexity1190
SMILES
CC1C(C2=CC3=C(C4=C2C5(CO4)C(=CC(=C(C5=O)OC)OC)C(C1(C)O)OC(=O)C)OCO3)OC(=O)C6=CC=CC=C6
InChI
InChI=1S/C31H30O11/c1-15-23(42-29(34)17-9-7-6-8-10-17)18-11-21-24(40-14-39-21)26-22(18)31(13-38-26)19(28(30(15,3)35)41-16(2)32)12-20(36-4)25(37-5)27(31)33/h6-12,15,23,28,35H,13-14H2,1-5H3
InChIKey
OBZPUOIODMKKHB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Kadsulignan C
CAS: 137637-49-1
CID: 138112788
Formula: C31H30O11
MW: 578.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight578.6
XLogP32.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Exact Mass578.17881177
Monoisotopic Mass578.17881177
Topological Polar Surface Area136 Ų
Heavy Atom Count42
Formal Charge0
Complexity1190
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count5
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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