Chemical : (17beta)-3-Oxoandrosta-1,4-dien-17-yl beta-D-glucopyranosiduronic acid
Casrn : 827019-65-8 |
MolName : (17beta)-3-Oxoandrosta-1,4-dien-17-yl beta-D-glucopyranosiduronic acid |
MolecularFormula : C25H34O8 |
Smiles : C[C@](CC1)([C@@H](CC2)[C@H](CC3)[C@H]1[C@@](C)(C=C1)C3=CC1=O)[C@H]2O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O[C@@H]1C(O)=O |
InChI : InChI=1S/C25H34O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h7,9,11,14-21,23,27-29H,3-6,8,10H2,1-2H3,(H,30,31)/t14-,15+,16+,17-,18-,19-,20-,21+,23-,24+,25+/m1/s1 |
InChIK : WTOYIEKXMIILRQ-JGMDRWGSSA-N |
CanonicalSyTyLFy : 6fd4666b885d9c40 |
TotalMolweight : 462.537 |
Molweight : 462.537 |
MonoisotopicMass : 462.22537 |
CLogP : 1.0341 |
CLogS : -3.515 |
H Acceptors : 8 |
H Donors : 4 |
TotalSurfaceArea : 318.51 |
Relative PSA : 0.30919 |
PolarSurfaceArea : 133.52 |
Druglikeness : 1.2229 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : |
Shape Index : 0.48485 |
Molecula Flexibility : 0.24412 |
Molecular Complexity : 0.97964 |
Fragments : 1 |
Non HAtoms : 33 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 11 |
Rotatable Bond : 3 |
Rings Closures : 5 |
Small Rings : 5 |
Sp3Atoms : 25 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
2 Click to Load Molecule - (17beta)-3-Oxoandrosta-1,4-dien-17-yl beta-D-glucopyranosiduronic acid
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