Chemical : (2R,5R)-2-Cyclohexyl-1-(icosahydro-4H-dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-yl)-5-phenylpyrrolidine
Casrn : 444667-33-8 |
MolName : (2R,5R)-2-Cyclohexyl-1-(icosahydro-4H-dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-yl)-5-phenylpyrrolidine |
MolecularFormula : C36H54NO2P |
Smiles : C(C[C@@H]1c2ccccc2)[C@H](C2CCCCC2)N1P1OC(CCC2C3CCCC2)C3C(C(CCCC2)C2CC2)C2O1 |
InChI : InChI=1S/C36H54NO2P/c1-3-13-27(14-4-1)31-21-22-32(28-15-5-2-6-16-28)37(31)40-38-33-23-19-25-11-7-9-17-29(25)35(33)36-30-18-10-8-12-26(30)20-24-34(36)39-40/h1,3-4,13-14,25-26,28-36H,2,5-12,15-24H2/t25?,26?,29?,30?,31-,32-,33?,34?,35?,36?,40?/m1/s1 |
InChIK : IUTPTMYRNBTDSH-JOLPAVKJSA-N |
CanonicalSyTyLFy : a1164c3339504de3 |
TotalMolweight : 563.804 |
Molweight : 563.804 |
MonoisotopicMass : 563.389216 |
CLogP : 8.1115 |
CLogS : -9.393 |
H Acceptors : 3 |
TotalSurfaceArea : 414.75 |
Relative PSA : 0.056781 |
PolarSurfaceArea : 35.29 |
Druglikeness : -15.036 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.35 |
Molecula Flexibility : 0.3779 |
Molecular Complexity : 0.90974 |
Fragments : 1 |
Non HAtoms : 40 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 10 |
Rotatable Bond : 3 |
Rings Closures : 8 |
Small Rings : 8 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 34 |
Symmetricatoms : 15 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
2 Click to Load Molecule - (2R,5R)-2-Cyclohexyl-1-(icosahydro-4H-dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-yl)-5-phenylpyrrolidine
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