Chemical : Tripotassium ursolyl phosphate
Casrn : 950170-99-7 |
MolName : Tripotassium ursolyl phosphate |
MolecularFormula : K.K.K.C30H46O6P |
Smiles : C[C@H](CC1)[C@H](C)[C@H]2C3=CC[C@H]([C@@](C)(CC4)[C@@H](CC5)C(C)(C)[C@H]4OP([O-])([O-])=O)[C@]5(C)[C@]3(C)CC[C@]12C([O-])=O.[K+].[K+].[K+] |
InChI : InChI=1S/C30H49O6P.3K/c1-18-10-15-30(25(31)32)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(36-37(33,34)35)26(3,4)21(27)11-14-29(22,28)7;;;/h8,18-19,21-24H,9-17H2,1-7H3,(H,31,32)(H2,33,34,35);;;/q;3*+1/p-3/t18-,19-,21-,22+,23-,24-,27-,28+,29+,30-;;;/m0 |
InChIK : MLAPVOUOSGLPBL-UATZNZQXSA-K |
CanonicalSyTyLFy : 4b0ab93dddc870ee |
TotalMolweight : 650.957 |
Molweight : 533.663 |
MonoisotopicMass : 533.303202 |
CLogP : -1.8129 |
CLogS : -4.531 |
H Acceptors : 6 |
TotalSurfaceArea : 381.53 |
Relative PSA : 0.21728 |
PolarSurfaceArea : 122.36 |
Druglikeness : -22.911 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.40541 |
Molecula Flexibility : 0.28744 |
Molecular Complexity : 1.033 |
Fragments : 4 |
Non HAtoms : 37 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 10 |
Rotatable Bond : 3 |
Rings Closures : 5 |
Small Rings : 5 |
Sp3Atoms : 32 |
Symmetricatoms : 2 |
AcidicOxygens : 3 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |