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Colladin

CAT: 0013-GTR19231634-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19231634-01Size:1 mg
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Description
Colladin (CAS 28691-96-5) is a natural product suitable for use as a reference standard in research. It is utilized in both in vitro and in vivo studies within pharmacology and natural product chemistry to investigate biological activities.
CAS Number
28691-96-5
Smiles
[H][C@]12CCC (=C) [C@@H] (COc3ccc4ccc (=O) oc4c3) [C@]1 (C) CC[C@@H] (OC (C) =O) C2 (C) C
Molecular Formula
C26H32O5
Molecular Weight
424.537
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Polyanthin

polyanthin has been reported in Ferula assa-foetida, Ferula loscosii, and other organisms with data available.

CAS Number28691-96-5
PubChem CID1765141
IUPAC Name[(2R,4aR,5R,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(2-oxochromen-7-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
Molecular FormulaC26H32O5
Molecular Weight424.5
XLogP5.5
Topological Polar Surface Area61.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity768
SMILES
CC(=O)O[C@@H]1CC[C@@]2([C@@H](C1(C)C)CCC(=C)[C@H]2COC3=CC4=C(C=C3)C=CC(=O)O4)C
InChI
InChI=1S/C26H32O5/c1-16-6-10-22-25(3,4)23(30-17(2)27)12-13-26(22,5)20(16)15-29-19-9-7-18-8-11-24(28)31-21(18)14-19/h7-9,11,14,20,22-23H,1,6,10,12-13,15H2,2-5H3/t20-,22-,23-,26+/m1/s1
InChIKey
MNGYOFNIAOWXIT-DNRBGDKYSA-N
Chemical Structure
2D Structure
2D structure of Polyanthin
CAS: 28691-96-5
CID: 1765141
Formula: C26H32O5
MW: 424.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight424.5
XLogP35.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass424.22497412
Monoisotopic Mass424.22497412
Topological Polar Surface Area61.8 Ų
Heavy Atom Count31
Formal Charge0
Complexity768
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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