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Illiciumlignan D

CAT: 0804-HY-N13513Size: 1 EachDry Ice: NoHazardous: No
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Description
Illiciumlignan D is a phenol product that can be isolated from Liparis japonica[1].
CAS Number
2237239-36-8
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/illiciumlignan-d.html
Smiles
OC[C@H]([C@H]([C@@H]1O)O)O[C@H]1OC[C@H]2C3=CC(CCCO)=CC(OC)=C3O[C@H]2C4=CC(OC)=C(C=C4)O
Molecular Formula
C25H32O10
Molecular Weight
492.52
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Illiciumlignan D
CAS Number2237239-36-8
PubChem CID168013534
IUPAC Name(2R,3S,4S,5R)-2-[[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-5-(hydroxymethyl)oxolane-3,4-diol
Molecular FormulaC25H32O10
Molecular Weight492.5
XLogP1.1
Topological Polar Surface Area147
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Heavy Atom Count35
Formal Charge0
Complexity652
SMILES
COC1=CC(=CC2=C1O[C@H]([C@H]2CO[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)C4=CC(=C(C=C4)O)OC)CCCO
InChI
InChI=1S/C25H32O10/c1-31-18-10-14(5-6-17(18)28)23-16(12-33-25-22(30)21(29)20(11-27)34-25)15-8-13(4-3-7-26)9-19(32-2)24(15)35-23/h5-6,8-10,16,20-23,25-30H,3-4,7,11-12H2,1-2H3/t16-,20+,21+,22-,23-,25+/m0/s1
InChIKey
FTEKGKOHMPBJLM-YSLJGMFBSA-N
Chemical Structure
2D Structure
2D structure of Illiciumlignan D
CAS: 2237239-36-8
CID: 168013534
Formula: C25H32O10
MW: 492.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight492.5
XLogP31.1
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Exact Mass492.19954721
Monoisotopic Mass492.19954721
Topological Polar Surface Area147 Ų
Heavy Atom Count35
Formal Charge0
Complexity652
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
TN6302Illiciumlignan D

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