(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 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 | ChemrytIQ |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 | ChemrytIQ |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 | ChemrytIQ |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 | ChemrytIQ |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 | ChemrytIQ |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 | ChemrytIQ |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 | ChemrytIQ |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 | ChemrytIQ |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 | ChemrytIQ |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 | ChemrytIQ |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 | ChemrytIQ |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 | ChemrytIQ |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 | ChemrytIQ |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 | ChemrytIQ |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 | ChemrytIQ |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 | ChemrytIQ |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 | ChemrytIQ |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 | ChemrytIQ |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 | ChemrytIQ |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 | ChemrytIQ |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 | ChemrytIQ |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 | ChemrytIQ |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 | ChemrytIQ |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 | ChemrytIQ |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 | ChemrytIQ |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 | ChemrytIQ |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 | ChemrytIQ |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 | ChemrytIQ |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 | ChemrytIQ |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 | ChemrytIQ |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 | ChemrytIQ |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 | ChemrytIQ |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 | ChemrytIQ |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 | ChemrytIQ |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 | ChemrytIQ |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 | ChemrytIQ |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 | ChemrytIQ |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 | ChemrytIQ |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 | ChemrytIQ |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 | ChemrytIQ |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 | ChemrytIQ |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 | ChemrytIQ |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 | ChemrytIQ |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 | ChemrytIQ |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 | ChemrytIQ |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 | ChemrytIQ |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 | ChemrytIQ |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 | ChemrytIQ |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 | ChemrytIQ |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 | ChemrytIQ |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 | ChemrytIQ |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 | ChemrytIQ |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 | ChemrytIQ |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 | ChemrytIQ |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 | ChemrytIQ |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 | ChemrytIQ |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 | ChemrytIQ |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 | ChemrytIQ |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 | ChemrytIQ |