Chemical : (1beta,6alpha,12alpha)-1-(Acetyloxy)-11,12-dihydroxy-2,16-dioxo-11,20-epoxypicras-3-en-6-yl 3-methylbut-2-enoate
Casrn : 68499-53-6 |
MolName : (1beta,6alpha,12alpha)-1-(Acetyloxy)-11,12-dihydroxy-2,16-dioxo-11,20-epoxypicras-3-en-6-yl 3-methylbut-2-enoate |
MolecularFormula : C27H34O10 |
Smiles : C[C@H]([C@H](C1)[C@@](CO[C@]23O)([C@H]3[C@](C)([C@@H]([C@H]3OC(C=C(C)C)=O)C(C)=CC4=O)[C@@H]4OC(C)=O)[C@@H]3OC1=O)[C@H]2O |
InChI : InChI=1S/C27H34O10/c1-11(2)7-17(30)36-20-19-12(3)8-16(29)22(35-14(5)28)25(19,6)24-26-10-34-27(24,33)21(32)13(4)15(26)9-18(31)37-23(20)26/h7-8,13,15,19-24,32-33H,9-10H2,1-6H3/t13-,15+,19-,20+,21+,22+,23-,24+,25+,26+,27-/m0/s1 |
InChIK : OHJCNXCFDSEHFX-KAXIMSATSA-N |
CanonicalSyTyLFy : aab0e772fe181fb2 |
TotalMolweight : 518.557 |
Molweight : 518.557 |
MonoisotopicMass : 518.2152 |
CLogP : 1.3446 |
CLogS : -3.408 |
H Acceptors : 10 |
H Donors : 2 |
TotalSurfaceArea : 351.43 |
Relative PSA : 0.3368 |
PolarSurfaceArea : 145.66 |
Druglikeness : -4.3863 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.32432 |
Molecula Flexibility : 0.24065 |
Molecular Complexity : 1.1202 |
Fragments : 1 |
Non HAtoms : 37 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
StereoCenters : 11 |
Rotatable Bond : 5 |
Rings Closures : 5 |
Small Rings : 6 |
Sp3Atoms : 25 |
Symmetricatoms : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
2 Click to Load Molecule - (1beta,6alpha,12alpha)-1-(Acetyloxy)-11,12-dihydroxy-2,16-dioxo-11,20-epoxypicras-3-en-6-yl 3-methylbut-2-enoate
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