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

Casrn : 131749-24-1

MolName : (17beta)-3-Oxoestr-4-en-17-yl beta-D-glucopyranosiduronic acid

MolecularFormula : C24H34O8

Smiles : C[C@](CC1)([C@@H](CC2)[C@H](CC3)[C@H]1[C@@H](CC1)C3=CC1=O)[C@H]2O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O[C@@H]1C(O)=O

InChI : InChI=1S/C24H34O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h10,13-21,23,26-28H,2-9H2,1H3,(H,29,30)/t13-,14-,15+,16+,17-,18-,19-,20-,21+,23-,24+/m1/s1

InChIK : ISBYSZZUCBXGIH-BAJXAELASA-N

CanonicalSyTyLFy : f838786eac1abc4d

TotalMolweight : 450.526

Molweight : 450.526

MonoisotopicMass : 450.22537

CLogP : 0.978

CLogS : -3.566

H Acceptors : 8

H Donors : 4

TotalSurfaceArea : 309.36

Relative PSA : 0.31833

PolarSurfaceArea : 133.52

Druglikeness : 0.29294

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.5

Molecula Flexibility : 0.23524

Molecular Complexity : 0.96561

Fragments : 1

Non HAtoms : 32

NonCHAtoms : 8

Electronegative Atoms : 8

StereoCenters : 11

Rotatable Bond : 3

Rings Closures : 5

Small Rings : 5

Sp3Atoms : 26

AcidicOxygens : 1

StereoCon : this enantiomer