Chemical : (12Z,14Z,24Z)-9-[2-(4,5-Dihydro-1H-imidazol-2-yl)hydrazinyl]-5,17,19-trihydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,6,11-trioxo-1,2-dihydro-6H-2,7-(epoxypentadeca[1,11,13]trienoazeno)naphtho[2
Casrn : 34219-40-4 |
MolName : (12Z,14Z,24Z)-9-[2-(4,5-Dihydro-1H-imidazol-2-yl)hydrazinyl]-5,17,19-trihydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,6,11-trioxo-1,2-dihydro-6H-2,7-(epoxypentadeca[1,11,13]trienoazeno)naphtho[2 |
MolecularFormula : C40H51N5O11 |
Smiles : CC(C(C(C)C(C(C)C(/C=C\OC(C)(C(c1c2C(NNC3=NCCN3)=C/C3=N/C(/C(/C)=C\C=C/C4C)=O)=O)Oc1c(C)c(O)c2C3=O)OC)OC(C)=O)O)C4O |
InChI : InChI=1S/C40H51N5O11/c1-18-11-10-12-19(2)38(52)43-26-17-25(44-45-39-41-14-15-42-39)28-29(34(26)50)33(49)23(6)36-30(28)37(51)40(8,56-36)54-16-13-27(53-9)20(3)35(55-24(7)46)22(5)32(48)21(4)31(18)47/h10-13,16-18,20-22,27,31-32,35,44,47-49H,14-15H2,1-9H3,(H2, |
InChIK : GQCUPXZGTRHCAF-UHFFFAOYSA-N |
CanonicalSyTyLFy : 8ba93005d98a9745 |
TotalMolweight : 777.869 |
Molweight : 777.869 |
MonoisotopicMass : 777.35851 |
CLogP : 2.7847 |
CLogS : -7.054 |
H Acceptors : 16 |
H Donors : 6 |
TotalSurfaceArea : 580.32 |
Relative PSA : 0.32544 |
PolarSurfaceArea : 226.7 |
Druglikeness : 8.5028 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.33929 |
Molecula Flexibility : 0.35348 |
Molecular Complexity : 1.0508 |
Fragments : 1 |
Non HAtoms : 56 |
NonCHAtoms : 16 |
Electronegative Atoms : 16 |
StereoCenters : 9 |
Rotatable Bond : 5 |
Rings Closures : 5 |
Small Rings : 4 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 27 |
BasicNitrogens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
2 Click to Load Molecule - (12Z,14Z,24Z)-9-[2-(4,5-Dihydro-1H-imidazol-2-yl)hydrazinyl]-5,17,19-trihydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,6,11-trioxo-1,2-dihydro-6H-2,7-(epoxypentadeca[1,11,13]trienoazeno)naphtho[2
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