Chemical : (1beta,6alpha,12alpha)-1,12-Bis(acetyloxy)-11-hydroxy-2,16-dioxo-11,20-epoxypicras-3-en-6-yl 3-methylbut-2-enoate
Casrn : 68499-55-8 |
MolName : (1beta,6alpha,12alpha)-1,12-Bis(acetyloxy)-11-hydroxy-2,16-dioxo-11,20-epoxypicras-3-en-6-yl 3-methylbut-2-enoate |
MolecularFormula : C29H36O11 |
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]2OC(C)=O |
InChI : InChI=1S/C29H36O11/c1-12(2)8-19(33)39-22-21-13(3)9-18(32)24(38-16(6)31)27(21,7)26-28-11-36-29(26,35)23(37-15(5)30)14(4)17(28)10-20(34)40-25(22)28/h8-9,14,17,21-26,35H,10-11H2,1-7H3/t14-,17+,21-,22+,23+,24+,25-,26+,27+,28+,29-/m0/s1 |
InChIK : CTKSWOZSBJPQEM-DGFOAQTQSA-N |
CanonicalSyTyLFy : d852c5ca96dd4a58 |
TotalMolweight : 560.594 |
Molweight : 560.594 |
MonoisotopicMass : 560.225765 |
CLogP : 1.8292 |
CLogS : -3.818 |
H Acceptors : 11 |
H Donors : 1 |
TotalSurfaceArea : 385.09 |
Relative PSA : 0.33317 |
PolarSurfaceArea : 151.73 |
Druglikeness : -5.0081 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.35 |
Molecula Flexibility : 0.2398 |
Molecular Complexity : 1.1279 |
Fragments : 1 |
Non HAtoms : 40 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
StereoCenters : 11 |
Rotatable Bond : 7 |
Rings Closures : 5 |
Small Rings : 6 |
Sp3Atoms : 26 |
Symmetricatoms : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
2 Click to Load Molecule - (1beta,6alpha,12alpha)-1,12-Bis(acetyloxy)-11-hydroxy-2,16-dioxo-11,20-epoxypicras-3-en-6-yl 3-methylbut-2-enoate
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|