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 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 | ChemrytIQ |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 | ChemrytIQ |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 | ChemrytIQ |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 | ChemrytIQ |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 | ChemrytIQ |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 | ChemrytIQ |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 | ChemrytIQ |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 | ChemrytIQ |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 | ChemrytIQ |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 | ChemrytIQ |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 | ChemrytIQ |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 | ChemrytIQ |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 | ChemrytIQ |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 | ChemrytIQ |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 | ChemrytIQ |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 | ChemrytIQ |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 | ChemrytIQ |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 | ChemrytIQ |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 | ChemrytIQ |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 | ChemrytIQ |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 | ChemrytIQ |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 | ChemrytIQ |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 | ChemrytIQ |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 | ChemrytIQ |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 | ChemrytIQ |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 | ChemrytIQ |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 | ChemrytIQ |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 | ChemrytIQ |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 | ChemrytIQ |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 | ChemrytIQ |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 | ChemrytIQ |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 | ChemrytIQ |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 | ChemrytIQ |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 | ChemrytIQ |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 | ChemrytIQ |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 | ChemrytIQ |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 | ChemrytIQ |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 | ChemrytIQ |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 | ChemrytIQ |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 | ChemrytIQ |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 | ChemrytIQ |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 | ChemrytIQ |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 | ChemrytIQ |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 | ChemrytIQ |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 | ChemrytIQ |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 | ChemrytIQ |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 | ChemrytIQ |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 | ChemrytIQ |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 | ChemrytIQ |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 | ChemrytIQ |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 | ChemrytIQ |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 | ChemrytIQ |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 | ChemrytIQ |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 | ChemrytIQ |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 | ChemrytIQ |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 | ChemrytIQ |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 | ChemrytIQ |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 | ChemrytIQ |