Chemical : (15S,19R)-15,19-Dihydroxy-9-oxoprosta-5,10,13-trien-1-oic acid
Casrn : 52087-58-8 |
MolName : (15S,19R)-15,19-Dihydroxy-9-oxoprosta-5,10,13-trien-1-oic acid |
MolecularFormula : C20H30O5 |
Smiles : C[C@H](CCC[C@@H](C=C[C@H]([C@H]1CC=CCCCC(O)=O)C=CC1=O)O)O |
InChI : InChI=1S/C20H30O5/c1-15(21)7-6-8-17(22)13-11-16-12-14-19(23)18(16)9-4-2-3-5-10-20(24)25/h2,4,11-18,21-22H,3,5-10H2,1H3,(H,24,25)/t15-,16-,17+,18-/m1/s1 |
InChIK : RXYQCXVUMLSFHM-ZJPYXAASSA-N |
CanonicalSyTyLFy : 7c7cec6dc7b3c8b9 |
TotalMolweight : 350.453 |
Molweight : 350.453 |
MonoisotopicMass : 350.209325 |
CLogP : 3.3477 |
CLogS : -3.355 |
H Acceptors : 5 |
H Donors : 3 |
TotalSurfaceArea : 292.63 |
Relative PSA : 0.22342 |
PolarSurfaceArea : 94.83 |
Druglikeness : -12.084 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.72 |
Molecula Flexibility : 0.6172 |
Molecular Complexity : 0.67534 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 4 |
Rotatable Bond : 12 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 15 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |