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

100007 54 3 | Cheminformatics

Chemical : 9-(3,4-Dihydroxy-5-methoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4,6-O-ethylidenehexopyranoside

Casrn : 100007-54-3

MolName : 9-(3,4-Dihydroxy-5-methoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4,6-O-ethylidenehexopyranoside

MolecularFormula : C28H30O13

Smiles : C[C@H](OC[C@H]1O[C@H]([C@@H]2O)O[C@@H]([C@@H](CO3)[C@@H]([C@@H]4c(cc5O)cc(OC)c5O)C3=O)c3c4cc4OCOc4c3)O[C@H]1[C@@H]2O

InChI : InChI=1S/C28H30O13/c1-10-35-8-19-26(39-10)23(31)24(32)28(40-19)41-25-13-6-17-16(37-9-38-17)5-12(13)20(21-14(25)7-36-27(21)33)11-3-15(29)22(30)18(4-11)34-2/h3-6,10,14,19-21,23-26,28-32H,7-9H2,1-2H3/t10-,14+,19+,20+,21-,23-,24+,25-,26-,28-/m0/s1

InChIK : CYOJPLOJEPTJMM-WLLPDBNYSA-N

CanonicalSyTyLFy : 9b6bf15c319dec09

TotalMolweight : 574.533

Molweight : 574.533

MonoisotopicMass : 574.168645

CLogP : 0.3969

CLogS : -3.638

H Acceptors : 13

H Donors : 4

TotalSurfaceArea : 379.47

Relative PSA : 0.38327

PolarSurfaceArea : 171.83

Druglikeness : -1.9839

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.41463

Molecula Flexibility : 0.22742

Molecular Complexity : 1.0206

Fragments : 1

Non HAtoms : 41

NonCHAtoms : 13

Electronegative Atoms : 13

StereoCenters : 10

Rotatable Bond : 4

Rings Closures : 7

Small Rings : 7

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 27

StereoCon : this enantiomer

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
1000198-80-0nonenonenoneC11H14NF179.237-0.04876
100021-85-0nonehighhighH3O4P.C16H32O2.C2H8N2256.428-25.216
1000160-75-7nonenonelowC14H17O2BS260.164-20.35
100007-54-3nonenonenoneC28H30O13574.533-1.9839
100005-01-4nonenonehighC8H21BrSSi2285.397-52.815
1000018-06-3nonenonenoneC8H8N3Br226.0770.34749
100016-58-8nonehighnoneC19H19NO5341.3621.8385
1000068-24-5nonenonelowC13H15NO4BCl295.529-44.638
100-20-9highnonelowC8H4O2Cl2203.024-10.706
100021-82-7nonenonenoneH3O4P.C18H38N2O298.513-22.282
1000018-25-6nonenonenoneC13H24N2O6S336.408-32.405
1000160-97-3nonenonenoneC24H28N2O3.C11H8O3392.4971.9926
100005-44-5highnonelowC7H5O2ClS188.634-11.771
100-38-9nonenonehighC6H15NS133.2580.17671
100007-67-8highnonelowC5H7OClF2156.559-12.702
100-81-2nonenonenoneC8H11N121.182-2.1005
100-05-0nonenonenoneCl.C6H4N3O2150.117-9.1371
10001-43-1nonenonenoneC15H18N6O2314.3484.1828
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988
1000171-05-0nonenonenoneC27H37O3P440.562-24.592
1000017-97-9nonenonenoneC10H11N3O2205.216-1.3937
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
100-23-2nonehighnoneC8H10N2O2166.179-5.0759
100-00-5nonenonenoneC6H4NO2Cl157.556-7.4592
1000-00-6nonenonehighC10H26OSi2218.487-62.76
1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141
100-64-1highhighnoneC6H11NO113.159-6.4182
10-00-4nonenonenoneC28H34O8498.57-4.8409
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
10003-73-3nonenonenoneHCl.C7H10N2122.17-2.0712
100-86-7nonenonenoneC10H14O150.22-2.4187
100033-28-1lownonehighC6H9N7179.186-2.3035
100009-92-5nonenonenoneC20H23NO4341.4064.6216
1000-43-7highhighhighC8H18Cl2Si213.223-31.848
100-25-4nonenonenoneC6H4N2O4168.108-7.74
100-69-6nonenonenoneC7H7N105.14-4.4598
100021-46-3nonenonenoneC9H11NO2165.191-3.1955
100004-80-6nonenonenoneC13H11NO3229.234-1.3547
1000-84-6nonenonehighC4H9NO87.1215-6.3779
1000-57-3highnonelowC6H16SSn238.969-7.4261
100-19-6nonenonenoneC8H7NO3165.148-7.0365
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142
1000-70-0nonelowhighC7H18N2Si2186.406-43.673
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
1000-30-2nonenonehighC9H16O140.225-7.4662
1000339-24-1nonenonenoneC7H4NOF137.113-7.3916
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975
100012-67-7highhighhighC12H12O5236.222-19.846
10001-46-4nonenonenoneC9H11N3O3209.2041.9565
1000152-84-0nonenonenoneC6H2NBr2F3304.891-10.75
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664
100021-79-2nonehighhighC16H32O2.C2H8N2256.428-25.216
100027-33-6nonenonenoneI.C21H27N2O323.4583.6949
100-40-3nonenonehighC8H12108.183-9.1684
100-01-6nonenonenoneC6H6N2O2138.126-7.2389
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
10000-51-8nonenonenoneC14H15NO3245.2770.10503
1000018-13-2nonenonenoneC11H14NO2Br272.141-5.4951
1000018-70-1nonenonenoneC15H18N2O6322.316-6.5762
10-13-2009nonenonenoneC15H14O5274.271-1.4702