Chemical : (1r,8r,9s,10r,14s)-13-ethyl-17-ethynyl-17-hydroxy-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl acetate(non-preferred name)
Casrn : 57155-57-4 |
MolName : (1r,8r,9s,10r,14s)-13-ethyl-17-ethynyl-17-hydroxy-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl acetate(non-preferred name) |
MolecularFormula : C23H30O4 |
Smiles : CCC(CC1)([C@@H](CC2)[C@H](CC3)[C@H]1[C@@H]([C@@H](C1)OC(C)=O)C3=CC1=O)C2(C#C)O |
InChI : InChI=1S/C23H30O4/c1-4-22-10-8-18-17(19(22)9-11-23(22,26)5-2)7-6-15-12-16(25)13-20(21(15)18)27-14(3)24/h2,12,17-21,26H,4,6-11,13H2,1,3H3/t17-,18-,19-,20-,21+,22?,23?/m0/s1 |
InChIK : ZBPVWXFCEBSBMY-UAERCPDBSA-N |
CanonicalSyTyLFy : 698e7a2b1da6b90a |
TotalMolweight : 370.487 |
Molweight : 370.487 |
MonoisotopicMass : 370.21441 |
CLogP : 3.1705 |
CLogS : -4.598 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 277.79 |
Relative PSA : 0.17704 |
PolarSurfaceArea : 63.6 |
Druglikeness : 2.2281 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.44444 |
Molecula Flexibility : 0.20907 |
Molecular Complexity : 0.94667 |
Fragments : 1 |
Non HAtoms : 27 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 7 |
Rotatable Bond : 3 |
Rings Closures : 4 |
Small Rings : 4 |
Sp3Atoms : 19 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
2 Click to Load Molecule - (1r,8r,9s,10r,14s)-13-ethyl-17-ethynyl-17-hydroxy-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl acetate(non-preferred name)
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