[(1R,2R,3R,5S,6R,9R,10R,11R,13S,14S,16R,19S)-2,5,10,11,19-pentahydroxy-6,9,13-trimethyl-12-oxo-7,17-dioxapentacyclo[11.6.0.03,9.06,10.016,19]nonadecan-14-yl] acetate
PubChem CID: 14866186
Connections displayed (default: 10).
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| Topological Polar Surface Area | 163.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 879.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,2R,3R,5S,6R,9R,10R,11R,13S,14S,16R,19S)-2,5,10,11,19-pentahydroxy-6,9,13-trimethyl-12-oxo-7,17-dioxapentacyclo[11.6.0.03,9.06,10.016,19]nonadecan-14-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -2.4 |
| Molecular Formula | C22H32O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PPOAAMJIUQKYNN-YRULEIOJSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -3.187 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.245 |
| Compound Name | [(1R,2R,3R,5S,6R,9R,10R,11R,13S,14S,16R,19S)-2,5,10,11,19-pentahydroxy-6,9,13-trimethyl-12-oxo-7,17-dioxapentacyclo[11.6.0.03,9.06,10.016,19]nonadecan-14-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.2 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 456.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0514256000000013 |
| Inchi | InChI=1S/C22H32O10/c1-9(23)32-12-6-13-21(28,8-30-13)15-14(25)10-5-11(24)20(4)22(29,18(10,2)7-31-20)17(27)16(26)19(12,15)3/h10-15,17,24-25,27-29H,5-8H2,1-4H3/t10-,11-,12-,13+,14+,15-,17-,18-,19+,20+,21-,22-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]2[C@@](CO2)([C@@H]3[C@@]1(C(=O)[C@@H]([C@@]4([C@]5(CO[C@@]4([C@H](C[C@H]5[C@H]3O)O)C)C)O)O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Equisetum Hyemale (Plant) Rel Props:Source_db:cmaup_ingredients