Chemical : (1alpha,3beta,22R)-1,26-Dihydroxy-27-oxo-22,27-epoxyergosta-5,24-dien-3-yl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside
Casrn : 362472-81-9 |
MolName : (1alpha,3beta,22R)-1,26-Dihydroxy-27-oxo-22,27-epoxyergosta-5,24-dien-3-yl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside |
MolecularFormula : C40H62O15 |
Smiles : C[C@@H]([C@@H](CC1)[C@@](C)(CC2)[C@@H]1[C@H]1[C@H]2[C@@](C)([C@H](C[C@@H](C2)O[C@@H]([C@@H]([C@H]3O)O)O[C@H](CO[C@@H]([C@@H]([C@H]4O)O)O[C@H](CO)[C@H]4O)[C@H]3O)O)C2=CC1)[C@@H](CC(C)=C1CO)OC1=O |
InChI : InChI=1S/C40H62O15/c1-17-11-26(53-36(50)22(17)14-41)18(2)23-7-8-24-21-6-5-19-12-20(13-29(43)40(19,4)25(21)9-10-39(23,24)3)52-38-35(49)33(47)31(45)28(55-38)16-51-37-34(48)32(46)30(44)27(15-42)54-37/h5,18,20-21,23-35,37-38,41-49H,6-16H2,1-4H3/t18-,20-,21-,2 |
InChIK : VUQQGHSDHGOYRH-XIWCUXROSA-N |
CanonicalSyTyLFy : a93f932c633e1e07 |
TotalMolweight : 782.917 |
Molweight : 782.917 |
MonoisotopicMass : 782.408875 |
CLogP : -0.0321 |
CLogS : -4.15 |
H Acceptors : 15 |
H Donors : 9 |
TotalSurfaceArea : 537.75 |
Relative PSA : 0.33648 |
PolarSurfaceArea : 245.29 |
Druglikeness : -2.0071 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.49091 |
Molecula Flexibility : 0.29899 |
Molecular Complexity : 1.0436 |
Fragments : 1 |
Non HAtoms : 55 |
NonCHAtoms : 15 |
Electronegative Atoms : 15 |
StereoCenters : 20 |
Rotatable Bond : 9 |
Rings Closures : 7 |
Small Rings : 7 |
Sp3Atoms : 49 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
2 Click to Load Molecule - (1alpha,3beta,22R)-1,26-Dihydroxy-27-oxo-22,27-epoxyergosta-5,24-dien-3-yl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|