Chemical : (13R)-10-Hydroxy-13-[(octadec-9-enoyl)oxy]-5,10,16-trioxo-9,11,15-trioxa-6-aza-10lambda~5~-phosphatritriacont-24-en-1-oic acid
Casrn : 228706-30-7 |
MolName : (13R)-10-Hydroxy-13-[(octadec-9-enoyl)oxy]-5,10,16-trioxo-9,11,15-trioxa-6-aza-10lambda~5~-phosphatritriacont-24-en-1-oic acid |
MolecularFormula : C46H84NO11P |
Smiles : CCCCCCCCC=CCCCCCCCC(OC[C@H](COP(O)(OCCNC(CCCC(O)=O)=O)=O)OC(CCCCCCCC=CCCCCCCCC)=O)=O |
InChI : InChI=1S/C46H84NO11P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-45(51)55-40-42(41-57-59(53,54)56-39-38-47-43(48)34-33-35-44(49)50)58-46(52)37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,42H,3-16,21-41H2,1-2H3,(H,47,48)(H,49,50)(H,53,54)/t42-/m1 |
InChIK : CSYWTOSHKUIHLT-HUESYALOSA-N |
CanonicalSyTyLFy : 382432ef16b6fc25 |
TotalMolweight : 858.143 |
Molweight : 858.143 |
MonoisotopicMass : 857.578201 |
CLogP : 11.335 |
CLogS : -8.172 |
H Acceptors : 12 |
H Donors : 3 |
TotalSurfaceArea : 744.05 |
Relative PSA : 0.19735 |
PolarSurfaceArea : 184.57 |
Druglikeness : -60.425 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.67797 |
Molecula Flexibility : 0.6535 |
Molecular Complexity : 0.70285 |
Fragments : 1 |
Non HAtoms : 59 |
NonCHAtoms : 13 |
Electronegative Atoms : 13 |
StereoCenters : 2 |
Rotatable Bond : 46 |
Sp3Atoms : 45 |
Amides : 1 |
AcidicOxygens : 2 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
2 Click to Load Molecule - (13R)-10-Hydroxy-13-[(octadec-9-enoyl)oxy]-5,10,16-trioxo-9,11,15-trioxa-6-aza-10lambda~5~-phosphatritriacont-24-en-1-oic acid
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