Chemical : (12E,22E,24Z)-2-(Furan-2-yl)-5,6,18,20-tetrahydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-10,26-dioxo-3-phenyl-9,10-dihydro-3H-9,4-(epoxypentadeca[1,11,13]trienoimino)furo[2',3':7,8]naphtho[1,2-d]
Casrn : 66780-94-7 |
MolName : (12E,22E,24Z)-2-(Furan-2-yl)-5,6,18,20-tetrahydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-10,26-dioxo-3-phenyl-9,10-dihydro-3H-9,4-(epoxypentadeca[1,11,13]trienoimino)furo[2',3':7,8]naphtho[1,2-d] |
MolecularFormula : C48H53N3O12 |
Smiles : CC(C(C(C)C(C(C)C(/C=C/OC(C)(C(c1c2c(nc3-c4ccco4)c4n3-c3ccccc3)=O)Oc1c(C)c(O)c2c(O)c4NC(/C(/C)=C\C=C\C1C)=O)OC)OC(C)=O)O)C1O |
InChI : InChI=1S/C48H53N3O12/c1-23-15-13-16-24(2)47(58)50-37-38-36(49-46(32-19-14-21-60-32)51(38)30-17-11-10-12-18-30)33-34(42(37)56)41(55)28(6)44-35(33)45(57)48(8,63-44)61-22-20-31(59-9)25(3)43(62-29(7)52)27(5)40(54)26(4)39(23)53/h10-23,25-27,31,39-40,43,53-56H, |
InChIK : NHZWNSKKYIURPD-UHFFFAOYSA-N |
CanonicalSyTyLFy : fc033b65b0cf1541 |
TotalMolweight : 863.958 |
Molweight : 863.958 |
MonoisotopicMass : 863.362927 |
CLogP : 7.048 |
CLogS : -11.878 |
H Acceptors : 15 |
H Donors : 5 |
TotalSurfaceArea : 641.2 |
Relative PSA : 0.27282 |
PolarSurfaceArea : 212.04 |
Druglikeness : 6.0651 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.31746 |
Molecula Flexibility : 0.28628 |
Molecular Complexity : 1.1017 |
Fragments : 1 |
Non HAtoms : 63 |
NonCHAtoms : 15 |
Electronegative Atoms : 15 |
StereoCenters : 9 |
Rotatable Bond : 5 |
Rings Closures : 7 |
Small Rings : 6 |
Aromatic Rings : 5 |
Aromatic Atoms : 24 |
Sp3Atoms : 26 |
Symmetricatoms : 2 |
Amides : 1 |
Aromatic Nitrogens : 2 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
2 Click to Load Molecule - (12E,22E,24Z)-2-(Furan-2-yl)-5,6,18,20-tetrahydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-10,26-dioxo-3-phenyl-9,10-dihydro-3H-9,4-(epoxypentadeca[1,11,13]trienoimino)furo[2',3':7,8]naphtho[1,2-d]
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