Chemical : (1S,3S)-3-Acetyl-3,5,12-trihydroxy-6,11-dioxo-10-[(propan-2-yl)oxy]-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxyhexopyranoside--hydrogen chloride (1/1)
Casrn : 67665-71-8 |
MolName : (1S,3S)-3-Acetyl-3,5,12-trihydroxy-6,11-dioxo-10-[(propan-2-yl)oxy]-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxyhexopyranoside--hydrogen chloride (1/1) |
MolecularFormula : HCl.C29H33NO10 |
Smiles : CC(C)Oc(cccc1C(c(c2c(c([C@H](C3)OC(CC4N)OC(C)C4O)c4C[C@]3(C(C)=O)O)O)c4O)=O)c1C2=O.Cl |
InChI : InChI=1S/C29H33NO10.ClH/c1-11(2)38-17-7-5-6-14-20(17)27(35)23-22(25(14)33)26(34)15-9-29(37,13(4)31)10-18(21(15)28(23)36)40-19-8-16(30)24(32)12(3)39-19;/h5-7,11-12,16,18-19,24,32,34,36-37H,8-10,30H2,1-4H3;1H/t12?,16?,18-,19?,24?,29-;/m0./s1 |
InChIK : YNBVNLLFRIODRA-MUUKTGSOSA-N |
CanonicalSyTyLFy : 156ca46d5929ddb1 |
TotalMolweight : 592.039 |
Molweight : 555.578 |
MonoisotopicMass : 555.210449 |
CLogP : 1.8596 |
CLogS : -5.692 |
H Acceptors : 11 |
H Donors : 5 |
TotalSurfaceArea : 385.42 |
Relative PSA : 0.35491 |
PolarSurfaceArea : 185.84 |
Druglikeness : 5.9416 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.4 |
Molecula Flexibility : 0.28443 |
Molecular Complexity : 1.0422 |
Fragments : 2 |
Non HAtoms : 40 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
StereoCenters : 6 |
Rotatable Bond : 5 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 22 |
Symmetricatoms : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
2 Click to Load Molecule - (1S,3S)-3-Acetyl-3,5,12-trihydroxy-6,11-dioxo-10-[(propan-2-yl)oxy]-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxyhexopyranoside--hydrogen chloride (1/1)
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