Chemical : (1R,3R,5Z,7E,22E)-9,10-Secoergosta-5,7,10,22-tetraene-1,3-diol
Casrn : 127516-23-8 |
MolName : (1R,3R,5Z,7E,22E)-9,10-Secoergosta-5,7,10,22-tetraene-1,3-diol |
MolecularFormula : C28H44O2 |
Smiles : CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H](CC1)[C@@](C)(CCC2)[C@@H]1/C2=C/C=C(/C[C@H](C[C@H]1O)O)\C1=C |
InChI : InChI=1S/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3/t19-,20+,24-,25-,26-,27+,28+/m0/s1 |
InChIK : HKXBNHCUPKIYDM-TXCBGHNCSA-N |
CanonicalSyTyLFy : 6d3bdee1032dea7b |
TotalMolweight : 412.655 |
Molweight : 412.655 |
MonoisotopicMass : 412.33413 |
CLogP : 6.7902 |
CLogS : -5.528 |
H Acceptors : 2 |
H Donors : 2 |
TotalSurfaceArea : 339.9 |
Relative PSA : 0.077081 |
PolarSurfaceArea : 40.46 |
Druglikeness : -5.6399 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.53333 |
Molecula Flexibility : 0.32872 |
Molecular Complexity : 0.86255 |
Fragments : 1 |
Non HAtoms : 30 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 7 |
Rotatable Bond : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Sp3Atoms : 22 |
Symmetricatoms : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |