Iseganan hydrochloride
CAS Number: 256475-21-5
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CC(C)C[C@@H](C(N[C@@H](CSSC[C@@H](C(N[C@@H](C(C)C)C(NCC(N[C@@H](CCNC(N)=N)C(N)=O)=O)=O)=O)NC([C@H](C(C)C)NC([C@H](CSSC[C@@H](C(N[C@@H](CCCCNC(N)=N)C(NCC(N[C@@H](CCCCNC(N)=N)C(N[C@H]1Cc2ccccc2)=O)=O)=O)=O)NC([C@H](Cc(cc2)ccc2O)N2)=O)NC1=O)=O)=O)C2=O)=O)NC(
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
HCl.C78H126N30O18S4
Molecular Weight
1900.31
Drug-likeness
1.9935
CAS
256475-21-5
InChI key
MPOBMQRWSSFVOQ-OWIKXPBHSA-N
SMILES
CC(C)C[C@@H](C(N[C@@H](CSSC[C@@H](C(N[C@@H](C(C)C)C(NCC(N[C@@H](CCNC(N)=N)C(N)=O)=O)=O)=O)NC([C@H](C(C)C)NC([C@H](CSSC[C@@H](C(N[C@@H](CCCCNC(N)=N)C(NCC(N[C@@H](CCCCNC(N)=N)C(N[C@H]1Cc2ccccc2)=O)=O)=O)=O)NC([C@H](Cc(cc2)ccc2O)N2)=O)NC1=O)=O)=O)C2=O)=O)NC(
ChemrytIQ
CAS Information Snapshot
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
| Property | Value |
| CAS Number | 256475-21-5 |
| Molecule Name | Iseganan hydrochloride |
| Molecular Formula | HCl.C78H126N30O18S4 |
| SMILES | CC(C)C[C@@H](C(N[C@@H](CSSC[C@@H](C(N[C@@H](C(C)C)C(NCC(N[C@@H](CCNC(N)=N)C(N)=O)=O)=O)=O)NC([C@H](C(C)C)NC([C@H](CSSC[C@@H](C(N[C@@H](CCCCNC(N)=N)C(NCC(N[C@@H](CCCCNC(N)=N)C(N[C@H]1Cc2ccccc2)=O)=O)=O)=O)NC([C@H](Cc(cc2)ccc2O)N2)=O)NC1=O)=O)=O)C2=O)=O)NC( |
| InChI | InChI=1S/C78H126N30O18S4.ClH/c1-39(2)28-49(99-57(111)32-93-56(110)31-94-63(115)45(79)22-26-91-77(85)86)66(118)103-53-36-128-130-38-55(72(124)107-60(40(3)4)73(125)96-34-58(112)97-46(62(80)114)23-27-92-78(87)88)106-74(126)61(41(5)6)108-71(123)54-37-129-127- |
| InChI Key | MPOBMQRWSSFVOQ-OWIKXPBHSA-N |
| CanonicalSyTyLFy | 61c5985b19a18836 |
| TotalMolweight | 1936.78 |
| Molecular Weight | 1900.31 |
| MonoisotopicMass | 1898.87492 |
| CLogP | -10.248 |
| CLogS | -5.524 |
| H Acceptors | 48 |
| H Donors | 31 |
| TotalSurfaceArea | 1435.7 |
| Relative PSA | 0.47919 |
| PolarSurfaceArea | 903.74 |
| Drug-likeness | 1.9935 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.30769 |
| Molecula Flexibility | 0.51422 |
| Molecular Complexity | 0.99021 |
| Fragments | 2 |
| Non HAtoms | 130 |
| NonCHAtoms | 52 |
| Electronegative Atoms | 52 |
| StereoCenters | 13 |
| Rotatable Bond | 39 |
| Rings Closures | 4 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 51 |
| Symmetricatoms | 7 |
| Amides | 17 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 5 |
| StereoCon | this enantiomer |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 | ChemrytIQ |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 | ChemrytIQ |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 | ChemrytIQ |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 | ChemrytIQ |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 | ChemrytIQ |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 | ChemrytIQ |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 | ChemrytIQ |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 | ChemrytIQ |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 | ChemrytIQ |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 | ChemrytIQ |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 | ChemrytIQ |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 | ChemrytIQ |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 | ChemrytIQ |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 | ChemrytIQ |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 | ChemrytIQ |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 | ChemrytIQ |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 | ChemrytIQ |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 | ChemrytIQ |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 | ChemrytIQ |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 | ChemrytIQ |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 | ChemrytIQ |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 | ChemrytIQ |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 | ChemrytIQ |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 | ChemrytIQ |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 | ChemrytIQ |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 | ChemrytIQ |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 | ChemrytIQ |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 | ChemrytIQ |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 | ChemrytIQ |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 | ChemrytIQ |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 | ChemrytIQ |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 | ChemrytIQ |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 | ChemrytIQ |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 | ChemrytIQ |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 | ChemrytIQ |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 | ChemrytIQ |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 | ChemrytIQ |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 | ChemrytIQ |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 | ChemrytIQ |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 | ChemrytIQ |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 | ChemrytIQ |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 | ChemrytIQ |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 | ChemrytIQ |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 | ChemrytIQ |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 | ChemrytIQ |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 | ChemrytIQ |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 | ChemrytIQ |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 | ChemrytIQ |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 | ChemrytIQ |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 | ChemrytIQ |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 | ChemrytIQ |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 | ChemrytIQ |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 | ChemrytIQ |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 | ChemrytIQ |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 | ChemrytIQ |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 | ChemrytIQ |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 | ChemrytIQ |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 | ChemrytIQ |