Chemical : (1S,3R,5Z,7E,22E,24xi)-9,10-Secoergosta-5,7,10,22-tetraene-1,3,24,25-tetrol
Casrn : 457048-34-9 |
MolName : (1S,3R,5Z,7E,22E,24xi)-9,10-Secoergosta-5,7,10,22-tetraene-1,3,24,25-tetrol |
MolecularFormula : C28H44O4 |
Smiles : C[C@@H]([C@@H](CC1)[C@@](C)(CCC2)[C@@H]1/C2=C/C=C(/C[C@H](C[C@@H]1O)O)\C1=C)/C=C/C(C)(C(C)(C)O)O |
InChI : InChI=1S/C28H44O4/c1-18(13-15-28(6,32)26(3,4)31)23-11-12-24-20(8-7-14-27(23,24)5)9-10-21-16-22(29)17-25(30)19(21)2/h9-10,13,15,18,22-25,29-32H,2,7-8,11-12,14,16-17H2,1,3-6H3/t18-,22+,23-,24-,25+,27-,28?/m1/s1 |
InChIK : KRGCLKZOZQUAFK-FXRXFABNSA-N |
CanonicalSyTyLFy : e904b48cdb71f0b3 |
TotalMolweight : 444.653 |
Molweight : 444.653 |
MonoisotopicMass : 444.32396 |
CLogP : 5.0712 |
CLogS : -4.628 |
H Acceptors : 4 |
H Donors : 4 |
TotalSurfaceArea : 348.42 |
Relative PSA : 0.15039 |
PolarSurfaceArea : 80.92 |
Druglikeness : -2.7832 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.37197 |
Molecular Complexity : 0.89202 |
Fragments : 1 |
Non HAtoms : 32 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 7 |
Rotatable Bond : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Sp3Atoms : 24 |
Symmetricatoms : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
2 Click to Load Molecule - (1S,3R,5Z,7E,22E,24xi)-9,10-Secoergosta-5,7,10,22-tetraene-1,3,24,25-tetrol
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