Chemical : (11beta,16beta)-9-Chloro-11-hydroxy-16-methyl-3,20-dioxopregn-4-ene-17,21-diyl dipropanoate
Casrn : 114371-33-4 |
MolName : (11beta,16beta)-9-Chloro-11-hydroxy-16-methyl-3,20-dioxopregn-4-ene-17,21-diyl dipropanoate |
MolecularFormula : C28H39O7Cl |
Smiles : CCC(OCC([C@@]([C@@H](C)C1)([C@@](C)(C[C@@H]2O)[C@@H]1[C@H](CCC([C@]1(C)CC3)=CC3=O)[C@@]12Cl)OC(CC)=O)=O)=O |
InChI : InChI=1S/C28H39ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h13,16,19-21,31H,6-12,14-15H2,1-5H3/t16-,19+,20-,21+,25+,26+,27+,28+/m1/s1 |
InChIK : ORQYWVYNTDYWTI-QYIOWJPVSA-N |
CanonicalSyTyLFy : 4390f954cb3aa80e |
TotalMolweight : 523.064 |
Molweight : 523.064 |
MonoisotopicMass : 522.238432 |
CLogP : 4.1376 |
CLogS : -5.055 |
H Acceptors : 7 |
H Donors : 1 |
TotalSurfaceArea : 373.76 |
Relative PSA : 0.22811 |
PolarSurfaceArea : 106.97 |
Druglikeness : 4.8398 |
Mutagenic : none |
Tumorigenic : low |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.44444 |
Molecula Flexibility : 0.2713 |
Molecular Complexity : 1.0606 |
Fragments : 1 |
Non HAtoms : 36 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 8 |
Rotatable Bond : 8 |
Rings Closures : 4 |
Small Rings : 4 |
Sp3Atoms : 25 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
2 Click to Load Molecule - (11beta,16beta)-9-Chloro-11-hydroxy-16-methyl-3,20-dioxopregn-4-ene-17,21-diyl dipropanoate
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