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Aciculatin

CAT: 0013-GTR19200612-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19200612-02Size:50 mg
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Description
Aciculatin
CAS Number
134044-97-6
Smiles
O (C) C=1C (=C2C (C (=O) C=C (O2) C3=CC=C (O) C=C3) =C (O) C1) [C@H]4C[C@H] (O) [C@H] (O) [C@@H] (C) O4
Molecular Formula
C22H22O8
Molecular Weight
414.41
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Aciculatin

Aciculatin is a C-glycosyl compound and a member of flavonoids.

CAS Number134044-97-6
PubChem CID131704
IUPAC Name8-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
Molecular FormulaC22H22O8
Molecular Weight414.4
XLogP2
Topological Polar Surface Area126
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count30
Formal Charge0
Complexity658
SMILES
C[C@@H]1[C@H]([C@H](C[C@H](O1)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O)O)OC)O)O
InChI
InChI=1S/C22H22O8/c1-10-21(27)15(26)9-18(29-10)20-17(28-2)8-14(25)19-13(24)7-16(30-22(19)20)11-3-5-12(23)6-4-11/h3-8,10,15,18,21,23,25-27H,9H2,1-2H3/t10-,15+,18+,21-/m1/s1
InChIKey
RUTGHCUXABPJTJ-VAXHSPNUSA-N
Chemical Structure
2D Structure
2D structure of Aciculatin
CAS: 134044-97-6
CID: 131704
Formula: C22H22O8
MW: 414.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight414.4
XLogP32
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass414.13146766
Monoisotopic Mass414.13146766
Topological Polar Surface Area126 Ų
Heavy Atom Count30
Formal Charge0
Complexity658
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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