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[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]decan-5-yl] 4-hydroxybenzoate

Formula:C22H28O12 Mutagenic:none Tumorigenic:none Reproductive Effective:none [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]decan-5-yl] 4-hydroxybenzoate is not a drug-like molecule.
MolName[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]decan-5-yl] 4-hydroxybenzoate
MolecularFormulaC22H28O12
SmilesOC[C@H]([C@H]([C@@H]([C@H]1O)O)O)O[C@H]1O[C@@H]1OCC[C@@H]2[C@H]1[C@@]1(CO)O[C@H]1[C@H]2OC(c(cc1)ccc1O)=O
InChIInChI=1S/C22H28O12/c23-7-12-14(26)15(27)16(28)21(31-12)33-20-13-11(5-6-30-20)17(18-22(13,8-24)34-18)32-19(29)9-1-3-10(25)4-2-9/h1-4,11-18,20-21,23-28H,5-8H2/t11-,12-,13+,14+,15-,16-,17+,18+,20+,21+,22-/m1/s1
InChIKQDTCMYWFUPXQPA-XGXKSGPESA-N
TotalMolweight484.452
Molweight484.452
MonoisotopicMass484.15808
CLogP-1.7601
CLogS-1.621
H Acceptors12
H Donors6
TotalSurfaceArea323.21
Relative PSA0.4619
PolarSurfaceArea187.9
Druglikeness-3.9649
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsoxiran/aziridine
Shape Index0.5
Fragments1
Non HAtoms34
NonCHAtoms12
Electronegative Atoms12
StereoCenters11
Rotatable Bond7
Rings Closures5
Small Rings6
Aromatic Rings1
Aromatic Atoms6
Sp3Atoms26
Symmetricatoms2
StereoConthis enantiomer

Request More Details | [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]decan-5-yl] 4-hydroxybenzoate


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