(25R)-17-Hydroxyspirost-5-en-3-yl 2-O-[(1R,2R,3R,4S,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]-beta-D-glucopyranoside
CAS Number: 55916-51-3
Structure Viewer
Loading molecule structure...
Open the 3D tab to load the molecule viewer
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
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C40H64O12
Molecular Weight
736.936
Drug-likeness
0.63022
CAS
55916-51-3
InChI key
MSOCRRNEUZGEBR-CBLXBRAPSA-N
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
ChemrytIQ
CAS Information Snapshot
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: low
| Property | Value |
| CAS Number | 55916-51-3 |
| Molecule Name | (25R)-17-Hydroxyspirost-5-en-3-yl 2-O-[(1R,2R,3R,4S,5R)-2,3,4-trihydroxy-5-methylcyclohexyl]-beta-D-glucopyranoside |
| Molecular Formula | 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-, |
| InChI Key | MSOCRRNEUZGEBR-CBLXBRAPSA-N |
| CanonicalSyTyLFy | a1091aec12f78479 |
| TotalMolweight | 736.936 |
| Molecular Weight | 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 |
| Drug-likeness | 0.63022 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| 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 |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 | ChemrytIQ |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 | ChemrytIQ |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 | ChemrytIQ |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 | ChemrytIQ |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 | ChemrytIQ |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 | ChemrytIQ |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 | ChemrytIQ |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 | ChemrytIQ |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 | ChemrytIQ |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 | ChemrytIQ |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 | ChemrytIQ |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 | ChemrytIQ |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 | ChemrytIQ |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 | ChemrytIQ |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 | ChemrytIQ |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 | ChemrytIQ |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 | ChemrytIQ |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 | ChemrytIQ |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 | ChemrytIQ |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 | ChemrytIQ |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 | ChemrytIQ |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 | ChemrytIQ |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 | ChemrytIQ |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 | ChemrytIQ |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 | ChemrytIQ |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 | ChemrytIQ |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 | ChemrytIQ |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 | ChemrytIQ |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 | ChemrytIQ |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 | ChemrytIQ |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 | ChemrytIQ |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 | ChemrytIQ |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 | ChemrytIQ |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 | ChemrytIQ |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 | ChemrytIQ |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 | ChemrytIQ |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 | ChemrytIQ |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 | ChemrytIQ |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 | ChemrytIQ |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 | ChemrytIQ |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 | ChemrytIQ |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 | ChemrytIQ |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 | ChemrytIQ |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 | ChemrytIQ |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 | ChemrytIQ |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 | ChemrytIQ |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 | ChemrytIQ |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 | ChemrytIQ |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 | ChemrytIQ |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 | ChemrytIQ |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 | ChemrytIQ |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 | ChemrytIQ |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 | ChemrytIQ |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 | ChemrytIQ |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 | ChemrytIQ |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 | ChemrytIQ |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 | ChemrytIQ |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 | ChemrytIQ |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 | ChemrytIQ |