Chemical : (1S,3S)-3-Acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-(3-cyanomorpholin-4-yl)-2,3,6-trideoxyhexopyranoside
Casrn : 89617-36-7 |
MolName : (1S,3S)-3-Acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-(3-cyanomorpholin-4-yl)-2,3,6-trideoxyhexopyranoside |
MolecularFormula : C32H34N2O11 |
Smiles : CC(C(C(C1)N(CCOC2)C2C#N)O)OC1O[C@@H](C[C@@](C1)(C(C)=O)O)c(c(O)c2C(c(c3ccc4)c4OC)=O)c1c(O)c2C3=O |
InChI : InChI=1S/C32H34N2O11/c1-14-27(36)19(34-7-8-43-13-16(34)12-33)9-22(44-14)45-21-11-32(41,15(2)35)10-18-24(21)31(40)26-25(29(18)38)28(37)17-5-4-6-20(42-3)23(17)30(26)39/h4-6,14,16,19,21-22,27,36,38,40-41H,7-11,13H2,1-3H3/t14?,16?,19?,21-,22?,27?,32-/m0/s1 |
InChIK : HTTPDXWOJNATIS-CZFGKSCMSA-N |
CanonicalSyTyLFy : ddf7683108e8bdb3 |
TotalMolweight : 622.625 |
Molweight : 622.625 |
MonoisotopicMass : 622.216263 |
CLogP : 1.2513 |
CLogS : -5.161 |
H Acceptors : 13 |
H Donors : 4 |
TotalSurfaceArea : 434.43 |
Relative PSA : 0.34213 |
PolarSurfaceArea : 196.08 |
Druglikeness : 1.2397 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.37778 |
Molecula Flexibility : 0.34015 |
Molecular Complexity : 1.0533 |
Fragments : 1 |
Non HAtoms : 45 |
NonCHAtoms : 13 |
Electronegative Atoms : 13 |
StereoCenters : 7 |
Rotatable Bond : 5 |
Rings Closures : 6 |
Small Rings : 6 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 25 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
2 Click to Load Molecule - (1S,3S)-3-Acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-(3-cyanomorpholin-4-yl)-2,3,6-trideoxyhexopyranoside
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