[(1R,4S,5R,6S,7R,8R,11R,13S,17S,18S,19R)-8-acetyloxy-4,7,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-5-yl] acetate
PubChem CID: 46878726
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| Compound Synonyms | CHEMBL1080701 |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,4S,5R,6S,7R,8R,11R,13S,17S,18S,19R)-8-acetyloxy-4,7,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-5-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C24H30O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UJKLOPRFQLDSMC-HAISWCHUSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.079 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.85 |
| Compound Name | [(1R,4S,5R,6S,7R,8R,11R,13S,17S,18S,19R)-8-acetyloxy-4,7,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-5-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 494.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.125256600000001 |
| Inchi | InChI=1S/C24H30O11/c1-9-6-14(27)16(28)21(5)13(9)7-15-22-8-32-24(31,20(21)22)17(33-11(3)25)10(2)23(22,30)18(19(29)35-15)34-12(4)26/h6,10,13,15-18,20,28,30-31H,7-8H2,1-5H3/t10-,13-,15+,16+,17+,18-,20+,21+,22+,23-,24+/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@@]2([C@@H]3[C@@]4([C@@H](C[C@@H]5[C@]3([C@]1([C@H](C(=O)O5)OC(=O)C)O)CO2)C(=CC(=O)[C@H]4O)C)C)O)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eurycoma Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients