[(1S,4S,5R,9S,10R,13R,14S)-5-hydroxy-14-(hydroxymethyl)-9-methyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
PubChem CID: 163095779
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 534.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,4S,5R,9S,10R,13R,14S)-5-hydroxy-14-(hydroxymethyl)-9-methyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C20H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MQWLNSHLTGYUHR-ABHMGBDOSA-N |
| Fcsp3 | 0.95 |
| Logs | -3.782 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.418 |
| Compound Name | [(1S,4S,5R,9S,10R,13R,14S)-5-hydroxy-14-(hydroxymethyl)-9-methyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 336.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6811264000000006 |
| Inchi | InChI=1S/C20H32O4/c1-13(22)24-20(12-21)11-19-9-7-15-16(23)4-3-8-18(15,2)17(19)6-5-14(20)10-19/h14-17,21,23H,3-12H2,1-2H3/t14-,15-,16-,17+,18-,19+,20-/m1/s1 |
| Smiles | CC(=O)O[C@]1(C[C@@]23CC[C@@H]4[C@@H](CCC[C@]4([C@@H]2CC[C@@H]1C3)C)O)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients