[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2S,4S,5R,9S,10S,13R)-2-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate
PubChem CID: 118722180
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| Compound Synonyms | CHEMBL3357411 |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 877.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2S,4S,5R,9S,10S,13R)-2-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C26H40O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KMTDKRRUMIWTKB-QVWXXIMOSA-N |
| Fcsp3 | 0.8846153846153846 |
| Logs | -3.177 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.232 |
| Compound Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2S,4S,5R,9S,10S,13R)-2-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 496.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 496.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.111801400000002 |
| Inchi | InChI=1S/C26H40O9/c1-24-6-3-7-25(2,23(33)35-22-21(32)20(31)19(30)15(12-28)34-22)17(24)8-18(29)26-9-13(4-5-16(24)26)14(10-26)11-27/h10,13,15-22,27-32H,3-9,11-12H2,1-2H3/t13-,15-,16+,17+,18+,19-,20+,21-,22+,24+,25-,26-/m1/s1 |
| Smiles | C[C@@]12CCC[C@@]([C@H]1C[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C4)CO)O)(C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Glabra (Plant) Rel Props:Source_db:cmaup_ingredients