[(1S,4R,5S,8R,9R,12S,13R,14S,18R,21R)-5,21-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-13-yl]methyl acetate
PubChem CID: 162643192
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4776482 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,4R,5S,8R,9R,12S,13R,14S,18R,21R)-5,21-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-13-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C28H36O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CKMXQHHDSVXXST-WYJWPAMLSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -3.991 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.423 |
| Compound Name | [(1S,4R,5S,8R,9R,12S,13R,14S,18R,21R)-5,21-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-13-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 516.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0357394000000015 |
| Inchi | InChI=1S/C28H36O9/c1-15(29)34-14-27-18-6-9-24(2)17(16-4-5-21(30)33-13-16)8-11-28(24,32)19(18)7-10-26(27)12-20-22(31)23(27)36-25(3,35-20)37-26/h4-5,13,17-20,22-23,31-32H,6-12,14H2,1-3H3/t17-,18+,19-,20-,22-,23-,24-,25?,26+,27+,28+/m1/s1 |
| Smiles | CC(=O)OC[C@@]12[C@H]3CC[C@@]4([C@H](CC[C@@]4([C@@H]3CC[C@]15C[C@@H]6[C@H]([C@H]2OC(O6)(O5)C)O)O)C7=COC(=O)C=C7)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melianthus Major (Plant) Rel Props:Source_db:cmaup_ingredients