Chemical : (25R)-17-Hydroxyspirost-5-en-3-yl 2-O-[(1R,2R,3R,4S,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]-beta-D-glucopyranoside
Casrn : 55916-51-3 |
MolName : (25R)-17-Hydroxyspirost-5-en-3-yl 2-O-[(1R,2R,3R,4S,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]-beta-D-glucopyranoside |
MolecularFormula : C40H64O12 |
Smiles : C[C@H]([C@@]1(O[C@H]2C[C@@H]3[C@]4(C)CC[C@@H]5[C@@](C)(CCC(C6)O[C@@H]([C@@H]([C@H]7O)O[C@H](C[C@@H](C)[C@@H]([C@H]8O)O)[C@@H]8O)O[C@H](CO)[C@H]7O)C6=CC[C@@H]35)OC[C@H](C)CC1)[C@]24O |
InChI : InChI=1S/C40H64O12/c1-19-8-13-39(48-18-19)21(3)40(47)29(52-39)16-26-24-7-6-22-15-23(9-11-37(22,4)25(24)10-12-38(26,40)5)49-36-35(34(46)32(44)28(17-41)51-36)50-27-14-20(2)30(42)33(45)31(27)43/h6,19-21,23-36,41-47H,7-18H2,1-5H3/t19-,20-,21+,23?,24-,25+,26-, |
InChIK : MSOCRRNEUZGEBR-CBLXBRAPSA-N |
CanonicalSyTyLFy : a1091aec12f78479 |
TotalMolweight : 736.936 |
Molweight : 736.936 |
MonoisotopicMass : 736.43978 |
CLogP : 1.9175 |
CLogS : -5.494 |
H Acceptors : 12 |
H Donors : 7 |
TotalSurfaceArea : 505.22 |
Relative PSA : 0.28047 |
PolarSurfaceArea : 187.76 |
Druglikeness : 0.63022 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : |
Shape Index : 0.46154 |
Molecula Flexibility : 0.23206 |
Molecular Complexity : 1.0892 |
Fragments : 1 |
Non HAtoms : 52 |
NonCHAtoms : 12 |
Electronegative Atoms : 12 |
StereoCenters : 21 |
Rotatable Bond : 5 |
Rings Closures : 8 |
Small Rings : 8 |
Sp3Atoms : 50 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
2 Click to Load Molecule - (25R)-17-Hydroxyspirost-5-en-3-yl 2-O-[(1R,2R,3R,4S,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]-beta-D-glucopyranoside
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