Chemical : (14E,24E)-8-(1,3-Dihydro-2H-benzimidazol-2-ylidene)-5,6,17,19-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,9,11-trioxo-1,2,8,9-tetrahydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,
Casrn : 38128-97-1 |
MolName : (14E,24E)-8-(1,3-Dihydro-2H-benzimidazol-2-ylidene)-5,6,17,19-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,9,11-trioxo-1,2,8,9-tetrahydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2, |
MolecularFormula : C44H51N3O12 |
Smiles : CC(C(C(C)C(C(C)C(/C=C/OC(C)(C(c1c2C(C3=C4Nc(cccc5)c5N4)=O)=O)Oc1c(C)c(O)c2C(O)=C3NC(C(C)=C/C=C/C1C)=O)OC)OC(C)=O)O)C1O |
InChI : InChI=1S/C44H51N3O12/c1-19-13-12-14-20(2)43(55)47-33-32(42-45-26-15-10-11-16-27(26)46-42)37(52)29-30(38(33)53)36(51)24(6)40-31(29)41(54)44(8,59-40)57-18-17-28(56-9)21(3)39(58-25(7)48)23(5)35(50)22(4)34(19)49/h10-19,21-23,28,34-35,39,45-46,49-51,53H,1-9H3, |
InChIK : VWZBOOCTINXSCY-UHFFFAOYSA-N |
CanonicalSyTyLFy : f63ed7188289c99 |
TotalMolweight : 813.898 |
Molweight : 813.898 |
MonoisotopicMass : 813.347277 |
CLogP : 4.8937 |
CLogS : -9.121 |
H Acceptors : 15 |
H Donors : 7 |
TotalSurfaceArea : 594.1 |
Relative PSA : 0.3012 |
PolarSurfaceArea : 222.21 |
Druglikeness : 6.1815 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : polar activated DB |
Shape Index : 0.33898 |
Molecula Flexibility : 0.27998 |
Molecular Complexity : 1.0807 |
Fragments : 1 |
Non HAtoms : 59 |
NonCHAtoms : 15 |
Electronegative Atoms : 15 |
StereoCenters : 9 |
Rotatable Bond : 3 |
Rings Closures : 6 |
Small Rings : 5 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 26 |
Symmetricatoms : 4 |
Amides : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
2 Click to Load Molecule - (14E,24E)-8-(1,3-Dihydro-2H-benzimidazol-2-ylidene)-5,6,17,19-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,9,11-trioxo-1,2,8,9-tetrahydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,
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