9-(2-Aminoethyl)-19,25,31,36-tetra-tert-butyl-40,41-dihydroxy-3,15-dioxa-6,9,12-triazahexacyclo[15.15.7.1~23,27~.1~34,38~.0~2,29~.0~16,21~]hentetraconta-1,16,18,20,23(41),24,26,29,31,34(40),35,37-dode<NL>caene-5,13-dione (non-preferred name)
CAS Number: 1000849-91-1
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CC(C)(C)c(cc1Cc2cc(C(C)(C)C)cc(Cc3cc(C(C)(C)C)cc(Cc(cc(C(C)(C)C)cc4C5)c4OCC(NCCN(CCN)CCN4)=O)c3O)c2OCC4=O)cc5c1O
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: high
Formula
C54H74N4O6
Molecular Weight
875.204
Drug-likeness
-4.4104
CAS
1000849-91-1
InChI key
DPCWLCIELLZKFN-UHFFFAOYSA-N
SMILES
CC(C)(C)c(cc1Cc2cc(C(C)(C)C)cc(Cc3cc(C(C)(C)C)cc(Cc(cc(C(C)(C)C)cc4C5)c4OCC(NCCN(CCN)CCN4)=O)c3O)c2OCC4=O)cc5c1O
ChemrytIQ
CAS Information Snapshot
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: high | Reproductive effective: none
| Property | Value |
| CAS Number | 1000849-91-1 |
| Molecule Name | 9-(2-Aminoethyl)-19,25,31,36-tetra-tert-butyl-40,41-dihydroxy-3,15-dioxa-6,9,12-triazahexacyclo[15.15.7.1~23,27~.1~34,38~.0~2,29~.0~16,21~]hentetraconta-1,16,18,20,23(41),24,26,29,31,34(40),35,37-dode<NL>caene-5,13-dione (non-preferred name) |
| Molecular Formula | C54H74N4O6 |
| SMILES | CC(C)(C)c(cc1Cc2cc(C(C)(C)C)cc(Cc3cc(C(C)(C)C)cc(Cc(cc(C(C)(C)C)cc4C5)c4OCC(NCCN(CCN)CCN4)=O)c3O)c2OCC4=O)cc5c1O |
| InChI | InChI=1S/C54H74N4O6/c1-51(2,3)41-23-33-19-37-27-43(53(7,8)9)29-39-21-35-25-42(52(4,5)6)26-36(48(35)62)22-40-30-44(54(10,11)12)28-38(20-34(24-41)47(33)61)50(40)64-32-46(60)57-15-18-58(16-13-55)17-14-56-45(59)31-63-49(37)39/h23-30,61-62H,13-22,31-32,55H2,1- |
| InChI Key | DPCWLCIELLZKFN-UHFFFAOYSA-N |
| CanonicalSyTyLFy | 53eab766edf270db |
| TotalMolweight | 875.204 |
| Molecular Weight | 875.204 |
| MonoisotopicMass | 874.560836 |
| CLogP | 9.5442 |
| CLogS | -10.43 |
| H Acceptors | 10 |
| H Donors | 5 |
| TotalSurfaceArea | 689.36 |
| Relative PSA | 0.1654 |
| PolarSurfaceArea | 146.38 |
| Drug-likeness | -4.4104 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Shape Index | 0.28125 |
| Molecula Flexibility | 0.36877 |
| Molecular Complexity | 0.96937 |
| Fragments | 1 |
| Non HAtoms | 64 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 6 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 34 |
| Symmetricatoms | 39 |
| Amides | 2 |
| Amines | 2 |
| AlkylAmines | 2 |
| BasicNitrogens | 2 |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 | ChemrytIQ |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 | ChemrytIQ |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 | ChemrytIQ |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 | ChemrytIQ |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 | ChemrytIQ |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 | ChemrytIQ |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 | ChemrytIQ |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 | ChemrytIQ |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 | ChemrytIQ |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 | ChemrytIQ |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 | ChemrytIQ |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 | ChemrytIQ |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 | ChemrytIQ |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 | ChemrytIQ |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 | ChemrytIQ |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 | ChemrytIQ |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 | ChemrytIQ |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 | ChemrytIQ |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 | ChemrytIQ |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 | ChemrytIQ |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 | ChemrytIQ |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 | ChemrytIQ |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 | ChemrytIQ |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 | ChemrytIQ |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 | ChemrytIQ |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 | ChemrytIQ |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 | ChemrytIQ |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 | ChemrytIQ |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 | ChemrytIQ |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 | ChemrytIQ |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 | ChemrytIQ |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 | ChemrytIQ |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 | ChemrytIQ |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 | ChemrytIQ |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 | ChemrytIQ |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 | ChemrytIQ |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 | ChemrytIQ |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 | ChemrytIQ |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 | ChemrytIQ |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 | ChemrytIQ |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 | ChemrytIQ |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 | ChemrytIQ |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 | ChemrytIQ |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 | ChemrytIQ |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 | ChemrytIQ |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 | ChemrytIQ |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 | ChemrytIQ |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 | ChemrytIQ |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 | ChemrytIQ |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 | ChemrytIQ |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 | ChemrytIQ |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 | ChemrytIQ |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 | ChemrytIQ |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 | ChemrytIQ |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 | ChemrytIQ |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 | ChemrytIQ |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 | ChemrytIQ |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 | ChemrytIQ |