Chemical : (15S)-15-Hydroxy-16-methyl-9-oxoprosta-5,13-dien-1-oic acid
Casrn : 64363-60-6 |
MolName : (15S)-15-Hydroxy-16-methyl-9-oxoprosta-5,13-dien-1-oic acid |
MolecularFormula : C21H34O4 |
Smiles : CCCCC(C)[C@@H](C=C[C@@H](CC1)[C@@H](CC=CCCCC(O)=O)C1=O)O |
InChI : InChI=1S/C21H34O4/c1-3-4-9-16(2)19(22)14-12-17-13-15-20(23)18(17)10-7-5-6-8-11-21(24)25/h5,7,12,14,16-19,22H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/t16?,17-,18-,19-/m1/s1 |
InChIK : HYWUHKAWNFZUTL-VDFACSDUSA-N |
CanonicalSyTyLFy : 989a34d32f27faa9 |
TotalMolweight : 350.497 |
Molweight : 350.497 |
MonoisotopicMass : 350.24571 |
CLogP : 4.8632 |
CLogS : -4.142 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 299.56 |
Relative PSA : 0.17452 |
PolarSurfaceArea : 74.6 |
Druglikeness : -11.206 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.72 |
Molecula Flexibility : 0.62871 |
Molecular Complexity : 0.68153 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 4 |
Rotatable Bond : 12 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 17 |
AcidicOxygens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |