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 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 | ChemrytIQ |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 | ChemrytIQ |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 | ChemrytIQ |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 | 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 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 | ChemrytIQ |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 | ChemrytIQ |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 | ChemrytIQ |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 | ChemrytIQ |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 | ChemrytIQ |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 | ChemrytIQ |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 | ChemrytIQ |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 | ChemrytIQ |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 | ChemrytIQ |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 | ChemrytIQ |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 | ChemrytIQ |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 | ChemrytIQ |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 | ChemrytIQ |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 | ChemrytIQ |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 | ChemrytIQ |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 | ChemrytIQ |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 | ChemrytIQ |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 | ChemrytIQ |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 | ChemrytIQ |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 | ChemrytIQ |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 | ChemrytIQ |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 | ChemrytIQ |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 | ChemrytIQ |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 | ChemrytIQ |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 | ChemrytIQ |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 | ChemrytIQ |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 | ChemrytIQ |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 | ChemrytIQ |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 | ChemrytIQ |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 | ChemrytIQ |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 | ChemrytIQ |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 | ChemrytIQ |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 | ChemrytIQ |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 | ChemrytIQ |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 | ChemrytIQ |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 | ChemrytIQ |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 | ChemrytIQ |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 | ChemrytIQ |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 | ChemrytIQ |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 | ChemrytIQ |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 | ChemrytIQ |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 | ChemrytIQ |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 | ChemrytIQ |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 | ChemrytIQ |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 | ChemrytIQ |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 | ChemrytIQ |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 | ChemrytIQ |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 | ChemrytIQ |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 | ChemrytIQ |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 | ChemrytIQ |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 | ChemrytIQ |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 | ChemrytIQ |