Chemical : (1S,3R,4R)-3,5,12-Trihydroxy-3-(hydroxyacetyl)-4,10-dimethoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxyhexopyranoside--hydrogen chloride (1/1)
Casrn : 73108-50-6 |
MolName : (1S,3R,4R)-3,5,12-Trihydroxy-3-(hydroxyacetyl)-4,10-dimethoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxyhexopyranoside--hydrogen chloride (1/1) |
MolecularFormula : HCl.C28H31NO12 |
Smiles : CC(C(C(C1)N)O)OC1O[C@@H](C[C@@]([C@@H]1OC)(C(CO)=O)O)c(c(O)c2C(c(c3ccc4)c4OC)=O)c1c(O)c2C3=O.Cl |
InChI : InChI=1S/C28H31NO12.ClH/c1-10-22(32)12(29)7-16(40-10)41-14-8-28(37,15(31)9-30)27(39-3)21-18(14)25(35)20-19(26(21)36)23(33)11-5-4-6-13(38-2)17(11)24(20)34;/h4-6,10,12,14,16,22,27,30,32,35-37H,7-9,29H2,1-3H3;1H/t10?,12?,14-,16?,22?,27+,28-;/m0./s1 |
InChIK : DHKSDABFWDGNFI-CPELNEQZSA-N |
CanonicalSyTyLFy : 219f1bef3df815dc |
TotalMolweight : 610.01 |
Molweight : 573.549 |
MonoisotopicMass : 573.184629 |
CLogP : -0.1308 |
CLogS : -4.087 |
H Acceptors : 13 |
H Donors : 6 |
TotalSurfaceArea : 389.51 |
Relative PSA : 0.41049 |
PolarSurfaceArea : 215.3 |
Druglikeness : 6.7947 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.36585 |
Molecula Flexibility : 0.299 |
Molecular Complexity : 1.0684 |
Fragments : 2 |
Non HAtoms : 41 |
NonCHAtoms : 13 |
Electronegative Atoms : 13 |
StereoCenters : 7 |
Rotatable Bond : 6 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 23 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
2 Click to Load Molecule - (1S,3R,4R)-3,5,12-Trihydroxy-3-(hydroxyacetyl)-4,10-dimethoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxyhexopyranoside--hydrogen chloride (1/1)
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