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Gnemonol B

CAT: 0926-MTA63674-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-MTA63674-03Size:25 mg
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CAS Number
462636-74-4
Smiles
CCOC1=C (C=C (C=C1F) F) C (=O) C (F) (F) F
Molecular Formula
C56H42O12
Molecular Weight
906.90 g/mol
Controlled
No

Chemical Information

Gnemonol B

Gnemonol B has been reported in Gnetum gnemon with data available.

CAS Number462636-74-4
PubChem CID16148652
IUPAC Name5-[(2S,3S)-4-hydroxy-6-[(2S,3S)-4-hydroxy-6-[(2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
Molecular FormulaC56H42O12
Molecular Weight906.9
XLogP10
Topological Polar Surface Area210
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Heavy Atom Count68
Formal Charge0
Complexity1660
SMILES
C1=CC(=CC=C1/C=C/C2=CC(=C3[C@@H]([C@H](OC3=C2)C4=CC=C(C=C4)O)C5=CC(=C6[C@@H]([C@H](OC6=C5)C7=CC=C(C=C7)O)C8=CC(=C9[C@@H]([C@H](OC9=C8)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O)O)O)O
InChI
InChI=1S/C56H42O12/c57-36-11-3-28(4-12-36)1-2-29-19-42(63)51-45(20-29)66-55(31-7-15-38(59)16-8-31)49(51)34-23-44(65)53-47(25-34)68-56(32-9-17-39(60)18-10-32)50(53)35-24-43(64)52-46(26-35)67-54(30-5-13-37(58)14-6-30)48(52)33-21-40(61)27-41(62)22-33/h1-27,48-50,54-65H/b2-1+/t48-,49-,50-,54+,55+,56+/m0/s1
InChIKey
ZVULRZLKHBBDMD-UXGYSEAKSA-N
Chemical Structure
2D Structure
2D structure of Gnemonol B
CAS: 462636-74-4
CID: 16148652
Formula: C56H42O12
MW: 906.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight906.9
XLogP310
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Exact Mass906.26762677
Monoisotopic Mass906.26762677
Topological Polar Surface Area210 Ų
Heavy Atom Count68
Formal Charge0
Complexity1660
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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