Iseganan hydrochloride monohydrate
CAS Number: 244015-05-2
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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.H2O
Molecular Weight
1900.31
Drug-likeness
1.9935
CAS
244015-05-2
InChI key
ACLNYYCRBYRKKY-KRDVWEALSA-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 | 244015-05-2 |
| Molecule Name | Iseganan hydrochloride monohydrate |
| Molecular Formula | HCl.C78H126N30O18S4.H2O |
| 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.H2O/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- |
| InChI Key | ACLNYYCRBYRKKY-KRDVWEALSA-N |
| CanonicalSyTyLFy | 61c5985b19a18836 |
| TotalMolweight | 1954.79 |
| 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 | 3 |
| 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 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 | ChemrytIQ |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 | ChemrytIQ |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 | ChemrytIQ |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 | ChemrytIQ |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 | ChemrytIQ |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 | ChemrytIQ |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 | ChemrytIQ |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 | ChemrytIQ |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 | ChemrytIQ |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 | ChemrytIQ |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 | ChemrytIQ |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 | ChemrytIQ |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 | ChemrytIQ |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 | ChemrytIQ |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 | ChemrytIQ |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 | ChemrytIQ |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 | ChemrytIQ |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 | ChemrytIQ |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 | ChemrytIQ |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 | ChemrytIQ |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 | ChemrytIQ |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 | ChemrytIQ |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 | ChemrytIQ |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 | ChemrytIQ |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 | ChemrytIQ |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 | ChemrytIQ |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 | ChemrytIQ |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 | ChemrytIQ |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 | ChemrytIQ |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 | ChemrytIQ |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 | ChemrytIQ |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 | ChemrytIQ |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 | ChemrytIQ |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 | ChemrytIQ |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 | ChemrytIQ |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 | ChemrytIQ |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 | ChemrytIQ |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 | ChemrytIQ |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 | ChemrytIQ |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 | ChemrytIQ |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 | ChemrytIQ |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 | ChemrytIQ |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 | ChemrytIQ |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 | ChemrytIQ |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 | ChemrytIQ |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 | ChemrytIQ |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 | ChemrytIQ |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 | ChemrytIQ |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 | ChemrytIQ |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 | ChemrytIQ |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 | ChemrytIQ |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 | ChemrytIQ |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 | ChemrytIQ |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 | ChemrytIQ |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 | ChemrytIQ |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 | ChemrytIQ |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 | ChemrytIQ |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 | ChemrytIQ |