[(1R,2R,3S,4R,7R,9S,12R,14R,16R,17R,18R,19R,21R,22S)-22-(2-acetyloxypropan-2-yl)-2-hydroxy-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-24-oxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-16-yl] acetate
PubChem CID: 46881249
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL1077044 |
|---|---|
| Topological Polar Surface Area | 161.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1470.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | [(1R,2R,3S,4R,7R,9S,12R,14R,16R,17R,18R,19R,21R,22S)-22-(2-acetyloxypropan-2-yl)-2-hydroxy-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-24-oxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-16-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C40H62O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZIFYVXGZBBTNKL-NJUDAVCJSA-N |
| Fcsp3 | 0.95 |
| Logs | -3.85 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.277 |
| Compound Name | [(1R,2R,3S,4R,7R,9S,12R,14R,16R,17R,18R,19R,21R,22S)-22-(2-acetyloxypropan-2-yl)-2-hydroxy-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-24-oxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-16-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 718.429 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 718.429 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 718.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.418335000000001 |
| Inchi | InChI=1S/C40H62O11/c1-19-14-24-22(35(6,7)50-21(3)42)15-40(51-24)31(19)37(9)28(48-20(2)41)16-39-18-38(39)13-12-27(49-32-30(45)29(44)23(43)17-47-32)34(4,5)25(38)10-11-26(39)36(37,8)33(40)46/h19,22-33,43-46H,10-18H2,1-9H3/t19-,22+,23-,24-,25+,26+,27+,28-,29+,30-,31-,32+,33-,36-,37-,38-,39+,40-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@H](C[C@]3([C@H]1[C@]4([C@@H](C[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)OC(=O)C)C)O2)C(C)(C)OC(=O)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Cimicifuga (Plant) Rel Props:Source_db:cmaup_ingredients