Chemical : (14Z,24E)-5,17,19-Trihydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-nitro-1,6,9,11-tetraoxo-1,2,6,9-tetrahydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate
Casrn : 72788-67-1 |
MolName : (14Z,24E)-5,17,19-Trihydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-nitro-1,6,9,11-tetraoxo-1,2,6,9-tetrahydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate |
MolecularFormula : C37H44N2O14 |
Smiles : CC(C(C(C)C(C(C)C(/C=C/OC(C)(C1=O)Oc(c(C)c2O)c1c(C(C([N+]([O-])=O)=C1NC(C(C)=C/C=C\C3C)=O)=O)c2C1=O)OC)OC(C)=O)O)C3O |
InChI : InChI=1S/C37H44N2O14/c1-15-11-10-12-16(2)36(47)38-26-27(39(48)49)32(45)23-24(31(26)44)30(43)20(6)34-25(23)35(46)37(8,53-34)51-14-13-22(50-9)17(3)33(52-21(7)40)19(5)29(42)18(4)28(15)41/h10-15,17-19,22,28-29,33,41-43H,1-9H3,(H,38,47) |
InChIK : AZZVKNIEDVNCBK-UHFFFAOYSA-N |
CanonicalSyTyLFy : f0683ede3e5d019b |
TotalMolweight : 740.756 |
Molweight : 740.756 |
MonoisotopicMass : 740.279258 |
CLogP : 2.7504 |
CLogS : -7.02 |
H Acceptors : 16 |
H Donors : 4 |
TotalSurfaceArea : 537.07 |
Relative PSA : 0.34703 |
PolarSurfaceArea : 240.81 |
Druglikeness : 1.3629 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.32075 |
Molecula Flexibility : 0.33676 |
Molecular Complexity : 1.0576 |
Fragments : 1 |
Non HAtoms : 53 |
NonCHAtoms : 16 |
Electronegative Atoms : 16 |
StereoCenters : 9 |
Rotatable Bond : 4 |
Rings Closures : 4 |
Small Rings : 3 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 26 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
2 Click to Load Molecule - (14Z,24E)-5,17,19-Trihydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-nitro-1,6,9,11-tetraoxo-1,2,6,9-tetrahydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate
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