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 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 | ChemrytIQ |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 | ChemrytIQ |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 | ChemrytIQ |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 | ChemrytIQ |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 | ChemrytIQ |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 | ChemrytIQ |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 | ChemrytIQ |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 | ChemrytIQ |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 | ChemrytIQ |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 | ChemrytIQ |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 | ChemrytIQ |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 | ChemrytIQ |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 | ChemrytIQ |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 | ChemrytIQ |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 | ChemrytIQ |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 | ChemrytIQ |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 | ChemrytIQ |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 | ChemrytIQ |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 | ChemrytIQ |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 | ChemrytIQ |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 | ChemrytIQ |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 | ChemrytIQ |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 | ChemrytIQ |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 | ChemrytIQ |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 | ChemrytIQ |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 | ChemrytIQ |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 | ChemrytIQ |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 | ChemrytIQ |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 | ChemrytIQ |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 | ChemrytIQ |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 | ChemrytIQ |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 | ChemrytIQ |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 | ChemrytIQ |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 | ChemrytIQ |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 | ChemrytIQ |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 | ChemrytIQ |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 | ChemrytIQ |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 | ChemrytIQ |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 | ChemrytIQ |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 | ChemrytIQ |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 | ChemrytIQ |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 | ChemrytIQ |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 | ChemrytIQ |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 | ChemrytIQ |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 | ChemrytIQ |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 | ChemrytIQ |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 | ChemrytIQ |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 | ChemrytIQ |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 | ChemrytIQ |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 | ChemrytIQ |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 | ChemrytIQ |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 | ChemrytIQ |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 | ChemrytIQ |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 | ChemrytIQ |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 | ChemrytIQ |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 | ChemrytIQ |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 | ChemrytIQ |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 | ChemrytIQ |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 | ChemrytIQ |