Chemical : (1,4,7,10,13,16)Hexaoxacyclooctadecino(2,3-g:11,12-g')diquinoline-2,16(1H,17H)-dione, 7,8,10,11,20,21,23,24-octahydro-4,14-dimethyl-
Casrn : 106000-47-9 |
MolName : (1,4,7,10,13,16)Hexaoxacyclooctadecino(2,3-g:11,12-g')diquinoline-2,16(1H,17H)-dione, 7,8,10,11,20,21,23,24-octahydro-4,14-dimethyl- |
MolecularFormula : C28H30N2O8 |
Smiles : CC(c(c(N1)c2)cc(OCCOCCOc3c4)c2OCCOCCOc3cc(N2)c4C(C)=CC2=O)=CC1=O |
InChI : InChI=1S/C28H30N2O8/c1-17-11-27(31)29-21-15-25-23(13-19(17)21)35-7-3-33-4-8-36-24-14-20-18(2)12-28(32)30-22(20)16-26(24)38-10-6-34-5-9-37-25/h11-16H,3-10H2,1-2H3,(H,29,31)(H,30,32) |
InChIK : DMTCCJMOYRILJA-UHFFFAOYSA-N |
CanonicalSyTyLFy : 9cf5449f3f6eef4d |
TotalMolweight : 522.552 |
Molweight : 522.552 |
MonoisotopicMass : 522.200218 |
CLogP : 1.2564 |
CLogS : -3.958 |
H Acceptors : 10 |
H Donors : 2 |
TotalSurfaceArea : 394.96 |
Relative PSA : 0.27598 |
PolarSurfaceArea : 113.58 |
Druglikeness : -13.795 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.22224 |
Molecular Complexity : 0.92594 |
Fragments : 1 |
Non HAtoms : 38 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rings Closures : 5 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 16 |
Symmetricatoms : 18 |
Amides : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
2 Click to Load Molecule - (1,4,7,10,13,16)Hexaoxacyclooctadecino(2,3-g:11,12-g')diquinoline-2,16(1H,17H)-dione, 7,8,10,11,20,21,23,24-octahydro-4,14-dimethyl-
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