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 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 | ChemrytIQ |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 | ChemrytIQ |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 | ChemrytIQ |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 | ChemrytIQ |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 | ChemrytIQ |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 | ChemrytIQ |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 | ChemrytIQ |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 | ChemrytIQ |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 | ChemrytIQ |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 | ChemrytIQ |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 | ChemrytIQ |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 | ChemrytIQ |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 | ChemrytIQ |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 | ChemrytIQ |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 | ChemrytIQ |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 | ChemrytIQ |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 | ChemrytIQ |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 | ChemrytIQ |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 | ChemrytIQ |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 | ChemrytIQ |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 | ChemrytIQ |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 | ChemrytIQ |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 | ChemrytIQ |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 | ChemrytIQ |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 | ChemrytIQ |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 | ChemrytIQ |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 | ChemrytIQ |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 | ChemrytIQ |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 | ChemrytIQ |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 | ChemrytIQ |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 | ChemrytIQ |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 | ChemrytIQ |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 | ChemrytIQ |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 | ChemrytIQ |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 | ChemrytIQ |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 | ChemrytIQ |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 | ChemrytIQ |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 | ChemrytIQ |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 | ChemrytIQ |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 | ChemrytIQ |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 | ChemrytIQ |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 | ChemrytIQ |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 | ChemrytIQ |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 | ChemrytIQ |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 | ChemrytIQ |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 | ChemrytIQ |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 | ChemrytIQ |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 | ChemrytIQ |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 | ChemrytIQ |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 | ChemrytIQ |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 | ChemrytIQ |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 | ChemrytIQ |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 | ChemrytIQ |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 | ChemrytIQ |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 | ChemrytIQ |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 | ChemrytIQ |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 | ChemrytIQ |