Chemical : (12E,22E,24Z)-5,6,18,20-Tetrahydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-2-(methylamino)-10,26-dioxo-9,10-dihydro-9,4-(epoxypentadeca[1,11,13]trienoimino)furo[2',3':7,8]naphtho[1,2-d][1,3]thiazo
Casrn : 66891-95-0 |
MolName : (12E,22E,24Z)-5,6,18,20-Tetrahydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-2-(methylamino)-10,26-dioxo-9,10-dihydro-9,4-(epoxypentadeca[1,11,13]trienoimino)furo[2',3':7,8]naphtho[1,2-d][1,3]thiazo |
MolecularFormula : C39H49N3O11S |
Smiles : CC(C(C(C)C(C(C)C(/C=C/OC(C)(C(c1c2c3c4sc(NC)n3)=O)Oc1c(C)c(O)c2c(O)c4NC(/C(/C)=C\C=C\C1C)=O)OC)OC(C)=O)O)C1O |
InChI : InChI=1S/C39H49N3O11S/c1-16-12-11-13-17(2)37(49)41-28-32(47)25-24(27-35(28)54-38(40-9)42-27)26-34(21(6)31(25)46)53-39(8,36(26)48)51-15-14-23(50-10)18(3)33(52-22(7)43)20(5)30(45)19(4)29(16)44/h11-16,18-20,23,29-30,33,44-47H,1-10H3,(H,40,42)(H,41,49) |
InChIK : VMTHXSZPIKMRCF-UHFFFAOYSA-N |
CanonicalSyTyLFy : 8fbaf6cfbb646940 |
TotalMolweight : 767.894 |
Molweight : 767.894 |
MonoisotopicMass : 767.308782 |
CLogP : 5.5667 |
CLogS : -7.91 |
H Acceptors : 14 |
H Donors : 6 |
TotalSurfaceArea : 562.45 |
Relative PSA : 0.33029 |
PolarSurfaceArea : 234.24 |
Druglikeness : 6.2257 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.33333 |
Molecula Flexibility : 0.30566 |
Molecular Complexity : 1.0645 |
Fragments : 1 |
Non HAtoms : 54 |
NonCHAtoms : 15 |
Electronegative Atoms : 15 |
StereoCenters : 9 |
Rotatable Bond : 4 |
Rings Closures : 5 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 13 |
Sp3Atoms : 27 |
Amides : 1 |
Aromatic Nitrogens : 1 |
BasicNitrogens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
2 Click to Load Molecule - (12E,22E,24Z)-5,6,18,20-Tetrahydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-2-(methylamino)-10,26-dioxo-9,10-dihydro-9,4-(epoxypentadeca[1,11,13]trienoimino)furo[2',3':7,8]naphtho[1,2-d][1,3]thiazo
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