Benpenolisin
CAS Number: 61990-92-9
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CC1(C)S[C@H]([C@@H](C(NCCCC[C@@H](C(N[C@@H](CCCCNC([C@H]([C@H]2SC(C)(C)[C@H](C([O-])=O)N2)NC(Cc2ccccc2)=O)=O)C(N[C@@H](CCCCNC([C@H]([C@H]2SC(C)(C)[C@H](C([O-])=O)N2)NC(Cc2ccccc2)=O)=O)C(O)=O)=O)=O)N)=O)NC(Cc2ccccc2)=O)N[C@H]1C([O-])=O.[K+].[K+].[K+].[K+].
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
K.K.K.K.K.K.K.K.K.K.K.K.C66H89N12O16S3
Molecular Weight
1402.7
Drug-likeness
-14.212
CAS
61990-92-9
InChI key
VQJINYQKOVHTBV-HOTAEHSWSA-K
SMILES
CC1(C)S[C@H]([C@@H](C(NCCCC[C@@H](C(N[C@@H](CCCCNC([C@H]([C@H]2SC(C)(C)[C@H](C([O-])=O)N2)NC(Cc2ccccc2)=O)=O)C(N[C@@H](CCCCNC([C@H]([C@H]2SC(C)(C)[C@H](C([O-])=O)N2)NC(Cc2ccccc2)=O)=O)C(O)=O)=O)=O)N)=O)NC(Cc2ccccc2)=O)N[C@H]1C([O-])=O.[K+].[K+].[K+].[K+].
ChemrytIQ
CAS Information Snapshot
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
| Property | Value |
| CAS Number | 61990-92-9 |
| Molecule Name | Benpenolisin |
| Molecular Formula | K.K.K.K.K.K.K.K.K.K.K.K.C66H89N12O16S3 |
| SMILES | CC1(C)S[C@H]([C@@H](C(NCCCC[C@@H](C(N[C@@H](CCCCNC([C@H]([C@H]2SC(C)(C)[C@H](C([O-])=O)N2)NC(Cc2ccccc2)=O)=O)C(N[C@@H](CCCCNC([C@H]([C@H]2SC(C)(C)[C@H](C([O-])=O)N2)NC(Cc2ccccc2)=O)=O)C(O)=O)=O)=O)N)=O)NC(Cc2ccccc2)=O)N[C@H]1C([O-])=O.[K+].[K+].[K+].[K+]. |
| InChI | InChI=1S/C66H92N12O16S3.12K/c1-64(2)49(61(89)90)76-57(95-64)46(73-43(79)34-37-22-10-7-11-23-37)54(84)68-31-19-16-28-40(67)52(82)71-41(29-17-20-32-69-55(85)47(58-77-50(62(91)92)65(3,4)96-58)74-44(80)35-38-24-12-8-13-25-38)53(83)72-42(60(87)88)30-18-21-33-7 |
| InChI Key | VQJINYQKOVHTBV-HOTAEHSWSA-K |
| CanonicalSyTyLFy | 5de5d5a2e2b8e82a |
| TotalMolweight | 1871.87 |
| Molecular Weight | 1402.7 |
| MonoisotopicMass | 1401.56816 |
| CLogP | -11.297 |
| CLogS | -7.188 |
| H Acceptors | 28 |
| H Donors | 13 |
| TotalSurfaceArea | 1042.5 |
| Relative PSA | 0.38967 |
| PolarSurfaceArea | 528.5 |
| Drug-likeness | -14.212 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.36082 |
| Molecula Flexibility | 0.53266 |
| Molecular Complexity | 0.99568 |
| Fragments | 13 |
| Non HAtoms | 97 |
| NonCHAtoms | 31 |
| Electronegative Atoms | 31 |
| StereoCenters | 12 |
| Rotatable Bond | 38 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 47 |
| Symmetricatoms | 9 |
| Amides | 8 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 4 |
| AcidicOxygens | 4 |
| StereoCon | this enantiomer |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 | ChemrytIQ |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 | ChemrytIQ |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 | ChemrytIQ |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 | ChemrytIQ |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 | ChemrytIQ |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 | ChemrytIQ |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 | ChemrytIQ |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 | ChemrytIQ |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 | ChemrytIQ |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 | ChemrytIQ |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 | ChemrytIQ |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 | ChemrytIQ |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 | ChemrytIQ |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 | ChemrytIQ |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 | ChemrytIQ |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 | ChemrytIQ |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 | ChemrytIQ |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 | ChemrytIQ |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 | ChemrytIQ |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 | ChemrytIQ |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 | ChemrytIQ |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 | ChemrytIQ |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 | ChemrytIQ |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 | ChemrytIQ |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 | ChemrytIQ |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 | ChemrytIQ |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 | ChemrytIQ |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 | ChemrytIQ |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 | ChemrytIQ |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 | ChemrytIQ |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 | ChemrytIQ |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 | ChemrytIQ |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 | ChemrytIQ |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 | ChemrytIQ |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 | ChemrytIQ |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 | ChemrytIQ |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 | ChemrytIQ |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 | ChemrytIQ |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 | ChemrytIQ |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 | ChemrytIQ |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 | ChemrytIQ |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 | ChemrytIQ |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 | ChemrytIQ |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 | ChemrytIQ |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 | ChemrytIQ |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 | ChemrytIQ |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 | ChemrytIQ |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 | ChemrytIQ |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 | ChemrytIQ |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 | ChemrytIQ |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 | ChemrytIQ |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 | ChemrytIQ |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 | ChemrytIQ |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 | ChemrytIQ |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 | ChemrytIQ |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 | ChemrytIQ |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 | ChemrytIQ |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 | ChemrytIQ |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 | ChemrytIQ |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 | ChemrytIQ |