Chemical : Potassium (1R-(1alpha,4abeta,10aalpha))-1,2,3,4,4a,9,10,10a-octahydro-7-isopropyl-1,4a-dimethylphenanthren-1-carboxylate
Casrn : 38592-41-5 |
MolName : Potassium (1R-(1alpha,4abeta,10aalpha))-1,2,3,4,4a,9,10,10a-octahydro-7-isopropyl-1,4a-dimethylphenanthren-1-carboxylate |
MolecularFormula : K.C20H27O2 |
Smiles : CC(C)c1cc(CC[C@@H]2[C@]3(C)CCC[C@@]2(C)C([O-])=O)c3cc1.[K+] |
InChI : InChI=1S/C20H28O2.K/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22;/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22);/q;+1/p-1/t17-,19-,20-;/m1./s1 |
InChIK : YDWJLQSXQLDMFP-YGJXXQMASA-M |
CanonicalSyTyLFy : 7d245c443bfa363f |
TotalMolweight : 338.53 |
Molweight : 299.432 |
MonoisotopicMass : 299.201105 |
CLogP : 2.363 |
CLogS : -4.834 |
H Acceptors : 2 |
TotalSurfaceArea : 235.2 |
Relative PSA : 0.11616 |
PolarSurfaceArea : 40.13 |
Druglikeness : -2.3644 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.2892 |
Molecular Complexity : 0.90851 |
Fragments : 2 |
Non HAtoms : 22 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 3 |
Rotatable Bond : 2 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 14 |
Symmetricatoms : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
2 Click to Load Molecule - Potassium (1R-(1alpha,4abeta,10aalpha))-1,2,3,4,4a,9,10,10a-octahydro-7-isopropyl-1,4a-dimethylphenanthren-1-carboxylate
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