Chemical : (16alpha,17beta)-(2,3,4-~13~C_3_)Estra-1,3,5(10)-triene-3,16,17-triol
Casrn : 1255639-56-5 |
MolName : (16alpha,17beta)-(2,3,4-~13~C_3_)Estra-1,3,5(10)-triene-3,16,17-triol |
MolecularFormula : C18H24O3 |
Smiles : C[C@](CC1)([C@@H](C[C@H]2O)[C@H](CC3)[C@H]1c(c[13cH]1)c3[13cH][13c]1O)[C@H]2O |
InChI : InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14+,15+,16+,17-,18+/m1/s1/i3+1,8+1,11+1 |
InChIK : PROQIPRRNZUXQM-YDFCRLISSA-N |
CanonicalSyTyLFy : 2fb27b9ecff0485b |
TotalMolweight : 291.363 |
Molweight : 291.363 |
MonoisotopicMass : 291.18261 |
CLogP : 3.0245 |
CLogS : -3.621 |
H Acceptors : 3 |
H Donors : 3 |
TotalSurfaceArea : 205.78 |
Relative PSA : 0.19098 |
PolarSurfaceArea : 60.69 |
Druglikeness : -0.31086 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.52381 |
Molecula Flexibility : 0.12279 |
Molecular Complexity : 0.898 |
Fragments : 1 |
Non HAtoms : 21 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 6 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 15 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
2 Click to Load Molecule - (16alpha,17beta)-(2,3,4-~13~C_3_)Estra-1,3,5(10)-triene-3,16,17-triol
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