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 |
|---|---|---|---|---|---|---|
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
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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