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Columbin

CAT: 1596-AR-C08266-05Size: 150Dry Ice: NoHazardous: No
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CAT#:1596-AR-C08266-05Size:150
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CAS Number
546-97-4
Molecular Formula
C20H22O6
Molecular Weight
358.39
API Name
Columbin

Chemical Information

Columbin

Columbin has been reported in Rehmannia glutinosa, Chasmanthera dependens, and other organisms with data available.

CAS Number546-97-4
PubChem CID188289
IUPAC Name(1S,2S,3S,5S,8R,11R,12S)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione
Molecular FormulaC20H22O6
Molecular Weight358.4
XLogP2.2
Topological Polar Surface Area86
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Heavy Atom Count26
Formal Charge0
Complexity702
SMILES
C[C@@]12CC[C@H]3C(=O)O[C@@H](C[C@]3([C@@H]1[C@@H]4C=C[C@]2(C(=O)O4)O)C)C5=COC=C5
InChI
InChI=1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3/t12-,13-,14-,15-,18+,19+,20+/m0/s1
InChIKey
AALLCALQGXXWNA-DURQJQQASA-N
Chemical Structure
2D Structure
2D structure of Columbin
CAS: 546-97-4
CID: 188289
Formula: C20H22O6
MW: 358.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight358.4
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Exact Mass358.14163842
Monoisotopic Mass358.14163842
Topological Polar Surface Area86 Ų
Heavy Atom Count26
Formal Charge0
Complexity702
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS3608773-01Columbin
HY-N0389RColumbin (Standard)

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