Chemical : (14E,24E)-8-[(Diethylamino)methyl]-6,9,17,19-tetrahydroxy-5,23-dimethoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate
Casrn : 38601-72-8 |
MolName : (14E,24E)-8-[(Diethylamino)methyl]-6,9,17,19-tetrahydroxy-5,23-dimethoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate |
MolecularFormula : C43H60N2O12 |
Smiles : CCN(CC)Cc(c(NC(C(C)=C/C=C/C(C)C(C(C)C(C(C)C(C(C)C(/C=C/OC1(C)Oc2c(C)c(OC)c3c4c2C1=O)OC)OC(C)=O)O)O)=O)c3O)c4O |
InChI : InChI=1S/C43H60N2O12/c1-13-45(14-2)20-28-33-37(50)31-30(36(28)49)32-40(26(8)39(31)54-12)57-43(10,41(32)51)55-19-18-29(53-11)23(5)38(56-27(9)46)25(7)35(48)24(6)34(47)21(3)16-15-17-22(4)42(52)44-33/h15-19,21,23-25,29,34-35,38,47-50H,13-14,20H2,1-12H3,(H,44, |
InChIK : ODXGZCSUYZATOM-UHFFFAOYSA-N |
CanonicalSyTyLFy : 149e25f41a07171c |
TotalMolweight : 796.951 |
Molweight : 796.951 |
MonoisotopicMass : 796.414628 |
CLogP : 5.4828 |
CLogS : -7.015 |
H Acceptors : 14 |
H Donors : 5 |
TotalSurfaceArea : 607.79 |
Relative PSA : 0.25754 |
PolarSurfaceArea : 193.55 |
Druglikeness : 8.3102 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.33333 |
Molecula Flexibility : 0.36944 |
Molecular Complexity : 1.0601 |
Fragments : 1 |
Non HAtoms : 57 |
NonCHAtoms : 14 |
Electronegative Atoms : 14 |
StereoCenters : 9 |
Rotatable Bond : 8 |
Rings Closures : 4 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 10 |
Sp3Atoms : 34 |
Symmetricatoms : 2 |
Amides : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
2 Click to Load Molecule - (14E,24E)-8-[(Diethylamino)methyl]-6,9,17,19-tetrahydroxy-5,23-dimethoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate
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