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C22H28O12 | Cheminformatics

[(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

Molecular Formula : C22H28O12 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

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

MolecularFormula : C22H28O12

Smiles : OC[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

InChI : InChI=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

InChIK : QDTCMYWFUPXQPA-XGXKSGPESA-N

TotalMolweight : 484.452

Molweight : 484.452

MonoisotopicMass : 484.15808

CLogP : -1.7601

CLogS : -1.621

H Acceptors : 12

H Donors : 6

TotalSurfaceArea : 323.21

Relative PSA : 0.4619

PolarSurfaceArea : 187.9

Druglikeness : -3.9649

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : oxiran/aziridine

Shape Index : 0.5

Fragments : 1

Non HAtoms : 34

NonCHAtoms : 12

Electronegative Atoms : 12

StereoCenters : 11

Rotatable Bond : 7

Rings Closures : 5

Small Rings : 6

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 26

Symmetricatoms : 2

StereoCon : this 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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