Chemical : (17beta)-3-Hydroxyestra-1,3,5(10)-trien-17-yl methyl 2,3,4-tri-O-acetyl-beta-D-glucopyranosiduronate
Casrn : 14364-66-0 |
MolName : (17beta)-3-Hydroxyestra-1,3,5(10)-trien-17-yl methyl 2,3,4-tri-O-acetyl-beta-D-glucopyranosiduronate |
MolecularFormula : C31H40O11 |
Smiles : C[C@](CC1)([C@@H](CC2)[C@H](CC3)[C@H]1c(cc1)c3cc1O)[C@H]2O[C@@H]([C@@H]([C@H]([C@@H]1OC(C)=O)OC(C)=O)OC(C)=O)O[C@@H]1C(OC)=O |
InChI : InChI=1S/C31H40O11/c1-15(32)38-25-26(39-16(2)33)28(40-17(3)34)30(42-27(25)29(36)37-5)41-24-11-10-23-22-8-6-18-14-19(35)7-9-20(18)21(22)12-13-31(23,24)4/h7,9,14,21-28,30,35H,6,8,10-13H2,1-5H3/t21-,22+,23+,24-,25-,26+,27-,28-,30+,31-/m0/s1 |
InChIK : TYKLFSHXKYZPFF-HJDHDSQYSA-N |
CanonicalSyTyLFy : e641fbc35aa83442 |
TotalMolweight : 588.648 |
Molweight : 588.648 |
MonoisotopicMass : 588.257065 |
CLogP : 3.5716 |
CLogS : -5.06 |
H Acceptors : 11 |
H Donors : 1 |
TotalSurfaceArea : 423.38 |
Relative PSA : 0.29586 |
PolarSurfaceArea : 143.89 |
Druglikeness : -1.6289 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.42857 |
Molecula Flexibility : 0.22587 |
Molecular Complexity : 1.0047 |
Fragments : 1 |
Non HAtoms : 42 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
StereoCenters : 10 |
Rotatable Bond : 10 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 28 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
2 Click to Load Molecule - (17beta)-3-Hydroxyestra-1,3,5(10)-trien-17-yl methyl 2,3,4-tri-O-acetyl-beta-D-glucopyranosiduronate
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|