Chemical : (1S,3S)-3-Acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl beta-alaninate--hydrogen chloride (1/1)
Casrn : 71039-59-3 |
MolName : (1S,3S)-3-Acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl beta-alaninate--hydrogen chloride (1/1) |
MolecularFormula : HCl.C24H23NO9 |
Smiles : CC([C@@](C[C@@H]1OC(CCN)=O)(Cc(c(O)c2C(c3cccc(OC)c33)=O)c1c(O)c2C3=O)O)=O.Cl |
InChI : InChI=1S/C24H23NO9.ClH/c1-10(26)24(32)8-12-17(14(9-24)34-15(27)6-7-25)23(31)19-18(21(12)29)20(28)11-4-3-5-13(33-2)16(11)22(19)30;/h3-5,14,29,31-32H,6-9,25H2,1-2H3;1H/t14-,24-;/m0./s1 |
InChIK : LAKPBVKEGINFKB-HVAMLYBCSA-N |
CanonicalSyTyLFy : adaf806cbac7718d |
TotalMolweight : 505.906 |
Molweight : 469.445 |
MonoisotopicMass : 469.137284 |
CLogP : 1.1646 |
CLogS : -4.581 |
H Acceptors : 10 |
H Donors : 4 |
TotalSurfaceArea : 327.06 |
Relative PSA : 0.38748 |
PolarSurfaceArea : 173.45 |
Druglikeness : 0.58515 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.41176 |
Molecula Flexibility : 0.21527 |
Molecular Complexity : 1.028 |
Fragments : 2 |
Non HAtoms : 34 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
StereoCenters : 2 |
Rotatable Bond : 6 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 14 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
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 beta-alaninate--hydrogen chloride (1/1)
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