Chemryt - We contribute to the Chemicals, Pharmaceutical & Biotech industry using information technology

C24H22O13 | Cheminformatics
Menu

3-oxo-3-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid

Molecular Formula : C24H22O13 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
3-oxo-3-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid is not a drug-like molecule.

MolName : 3-oxo-3-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid

MolecularFormula : C24H22O13

Smiles : OC(C(COC(CC(O)=O)=O)OC(C1O)Oc(cc2O)cc(OC(c(cc3)ccc3O)=C3)c2C3=O)C1O

InChI : InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)15-7-14(27)20-13(26)5-12(6-16(20)36-15)35-24-23(33)22(32)21(31)17(37-24)9-34-19(30)8-18(28)29/h1-7,17,21-26,31-33H,8-9H2,(H,28,29)

InChIK : JXWAQRJFONLTSI-UHFFFAOYSA-N

TotalMolweight : 518.426

Molweight : 518.426

MonoisotopicMass : 518.106045

CLogP : 0.0091001

CLogS : -2.897

H Acceptors : 13

H Donors : 6

TotalSurfaceArea : 352.1

Relative PSA : 0.44794

PolarSurfaceArea : 209.51

Druglikeness : -6.7369

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.54054

Fragments : 1

Non HAtoms : 37

NonCHAtoms : 13

Electronegative Atoms : 13

StereoCenters : 5

Rotatable Bond : 8

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 17

Symmetricatoms : 2

AcidicOxygens : 1

StereoCon : unknown chirality

Click to Load Molecule:
1 - 3-oxo-3-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid
2 - 3-oxo-3-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off

Request More Details | 3-oxo-3-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid


SKU Product Name Product Unit Qty Supplier Email
User Name
User Email
Additional Comments