(14Z)-5,19,21,23,24-Pentahydroxy-4,8,12,16,18,22,24,26-octamethyl-11,27,29-trioxo-11,16,17,18,19,20,21,22,23,24-decahydro-2H,10H-17,20-(epoxymethano)-6,9-methano[1,3]dioxino[4,5,6-uv][4]benzazacyclotr<NL>icosin-7-yl acetate
CAS Number: 55029-67-9
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CC(C(C1C(C(C)C(C(C)(C=C(C)C(OCO2)=C(C3=C(C(C)=C4NC(C(C)=C/C=C\C5C)=O)OC(C)=O)C2=C(C)C(O)=C3C4=O)O)O)O)O)C5OC1=O
Molecule Information
Mutagenic: low Tumorigenic: none Irritant: high
Formula
C39H47NO13
Molecular Weight
737.796
Drug-likeness
6.7488
CAS
55029-67-9
InChI key
DJJSJLFUOULKNI-UHFFFAOYSA-N
SMILES
CC(C(C1C(C(C)C(C(C)(C=C(C)C(OCO2)=C(C3=C(C(C)=C4NC(C(C)=C/C=C\C5C)=O)OC(C)=O)C2=C(C)C(O)=C3C4=O)O)O)O)O)C5OC1=O
ChemrytIQ
CAS Information Snapshot
Mutagenic
low
Tumorigenic
none
Handling Watch
Irritant: high | Reproductive effective: none
| Property | Value |
| CAS Number | 55029-67-9 |
| Molecule Name | (14Z)-5,19,21,23,24-Pentahydroxy-4,8,12,16,18,22,24,26-octamethyl-11,27,29-trioxo-11,16,17,18,19,20,21,22,23,24-decahydro-2H,10H-17,20-(epoxymethano)-6,9-methano[1,3]dioxino[4,5,6-uv][4]benzazacyclotr<NL>icosin-7-yl acetate |
| Molecular Formula | C39H47NO13 |
| SMILES | CC(C(C1C(C(C)C(C(C)(C=C(C)C(OCO2)=C(C3=C(C(C)=C4NC(C(C)=C/C=C\C5C)=O)OC(C)=O)C2=C(C)C(O)=C3C4=O)O)O)O)O)C5OC1=O |
| InChI | InChI=1S/C39H47NO13/c1-15-11-10-12-16(2)37(47)40-27-18(4)35(52-22(8)41)23-24(31(27)45)28(42)20(6)34-25(23)33(50-14-51-34)17(3)13-39(9,49)36(46)21(7)30(44)26-29(43)19(5)32(15)53-38(26)48/h10-13,15,19,21,26,29-30,32,36,42-44,46,49H,14H2,1-9H3,(H,40,47) |
| InChI Key | DJJSJLFUOULKNI-UHFFFAOYSA-N |
| CanonicalSyTyLFy | ebec6f037f83215a |
| TotalMolweight | 737.796 |
| Molecular Weight | 737.796 |
| MonoisotopicMass | 737.304744 |
| CLogP | 3.0304 |
| CLogS | -5.318 |
| H Acceptors | 14 |
| H Donors | 6 |
| TotalSurfaceArea | 525.24 |
| Relative PSA | 0.32199 |
| PolarSurfaceArea | 218.38 |
| Drug-likeness | 6.7488 |
| Mutagenic | low |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Shape Index | 0.30189 |
| Molecula Flexibility | 0.33935 |
| Molecular Complexity | 1.0882 |
| Fragments | 1 |
| Non HAtoms | 53 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| StereoCenters | 9 |
| Rotatable Bond | 2 |
| Rings Closures | 5 |
| Small Rings | 4 |
| Sp3Atoms | 28 |
| Amides | 1 |
| StereoCon | unknown chirality |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 | ChemrytIQ |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 | ChemrytIQ |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 | ChemrytIQ |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 | ChemrytIQ |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 | ChemrytIQ |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 | ChemrytIQ |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 | ChemrytIQ |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 | ChemrytIQ |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 | ChemrytIQ |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 | ChemrytIQ |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 | ChemrytIQ |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 | ChemrytIQ |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 | ChemrytIQ |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 | ChemrytIQ |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 | ChemrytIQ |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 | ChemrytIQ |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 | ChemrytIQ |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 | ChemrytIQ |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 | ChemrytIQ |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 | ChemrytIQ |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 | ChemrytIQ |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 | ChemrytIQ |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 | ChemrytIQ |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 | ChemrytIQ |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 | ChemrytIQ |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 | ChemrytIQ |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 | ChemrytIQ |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 | ChemrytIQ |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 | ChemrytIQ |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 | ChemrytIQ |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 | ChemrytIQ |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 | ChemrytIQ |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 | ChemrytIQ |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 | ChemrytIQ |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 | ChemrytIQ |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 | ChemrytIQ |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 | ChemrytIQ |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 | ChemrytIQ |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 | ChemrytIQ |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 | ChemrytIQ |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 | ChemrytIQ |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 | ChemrytIQ |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 | ChemrytIQ |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 | ChemrytIQ |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 | ChemrytIQ |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 | ChemrytIQ |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 | ChemrytIQ |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 | ChemrytIQ |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 | ChemrytIQ |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 | ChemrytIQ |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 | ChemrytIQ |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 | ChemrytIQ |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 | ChemrytIQ |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 | ChemrytIQ |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 | ChemrytIQ |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 | ChemrytIQ |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 | ChemrytIQ |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 | ChemrytIQ |