Chemical : Magnesium [3-(2-carboxyethyl)-9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-23,25-didehydro-3,4,20,21-tetrahydro-13H-phorbin-25-id-13-ylidene]methanolate
Casrn : 14428-12-7 |
MolName : Magnesium [3-(2-carboxyethyl)-9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-23,25-didehydro-3,4,20,21-tetrahydro-13H-phorbin-25-id-13-ylidene]methanolate |
MolecularFormula : Mg.C35H32N4O6 |
Smiles : CCC1=C(C=C2N=C(/C(/C(C(OC)=O)C3=O)=C(\C(CCC(O)=O)C4C)/N=C4C=C(C(C)=C4C=C)[N-]C4=C4)C3=C2C)N=C4C1=C[O-].[Mg+2] |
InChI : InChI=1S/C35H34N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-14,16,20,31H,1,8-10H2,2-6H3,(H3,36,37,38,39,40,41,42,43);/q;+2/p-2 |
InChIK : QPDWBRHRBKXUNS-UHFFFAOYSA-L |
CanonicalSyTyLFy : 9b7ad6d8d7be1fc0 |
TotalMolweight : 628.966 |
Molweight : 604.661 |
MonoisotopicMass : 604.232186 |
CLogP : 0.7191 |
CLogS : -5.417 |
H Acceptors : 10 |
H Donors : 1 |
TotalSurfaceArea : 433.68 |
Relative PSA : 0.25602 |
PolarSurfaceArea : 140.81 |
Druglikeness : -7.1501 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : twice activated DB |
Shape Index : 0.35556 |
Molecula Flexibility : 0.19883 |
Molecular Complexity : 1.0637 |
Fragments : 2 |
Non HAtoms : 45 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
StereoCenters : 3 |
Rotatable Bond : 7 |
Rings Closures : 6 |
Small Rings : 5 |
Sp3Atoms : 14 |
BasicNitrogens : 3 |
AcidicOxygens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
2 Click to Load Molecule - Magnesium [3-(2-carboxyethyl)-9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-23,25-didehydro-3,4,20,21-tetrahydro-13H-phorbin-25-id-13-ylidene]methanolate
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