(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 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 | ChemrytIQ |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 | ChemrytIQ |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 | ChemrytIQ |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 | ChemrytIQ |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 | ChemrytIQ |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 | ChemrytIQ |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 | ChemrytIQ |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 | ChemrytIQ |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 | ChemrytIQ |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 | ChemrytIQ |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 | ChemrytIQ |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 | ChemrytIQ |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 | ChemrytIQ |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 | ChemrytIQ |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 | ChemrytIQ |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 | ChemrytIQ |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 | ChemrytIQ |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 | ChemrytIQ |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 | ChemrytIQ |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 | ChemrytIQ |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 | ChemrytIQ |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 | ChemrytIQ |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 | ChemrytIQ |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 | ChemrytIQ |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 | ChemrytIQ |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 | ChemrytIQ |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 | ChemrytIQ |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 | ChemrytIQ |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 | ChemrytIQ |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 | ChemrytIQ |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 | ChemrytIQ |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 | ChemrytIQ |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 | ChemrytIQ |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 | ChemrytIQ |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 | ChemrytIQ |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 | ChemrytIQ |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 | ChemrytIQ |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 | ChemrytIQ |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 | ChemrytIQ |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 | ChemrytIQ |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 | ChemrytIQ |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 | ChemrytIQ |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 | ChemrytIQ |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 | ChemrytIQ |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 | ChemrytIQ |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 | ChemrytIQ |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 | ChemrytIQ |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 | ChemrytIQ |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 | ChemrytIQ |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 | ChemrytIQ |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 | ChemrytIQ |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 | ChemrytIQ |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 | ChemrytIQ |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 | ChemrytIQ |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 | ChemrytIQ |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 | ChemrytIQ |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 | ChemrytIQ |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 | ChemrytIQ |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 | ChemrytIQ |