(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4R,7R,9R,10R,13R,14R)-14-hydroxy-5,5,9,14-tetramethyl-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]oxane-3,4,5-triol
PubChem CID: 101306806
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| Compound Synonyms | CHEMBL4091113 |
|---|---|
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 759.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4R,7R,9R,10R,13R,14R)-14-hydroxy-5,5,9,14-tetramethyl-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C26H44O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YCCXOTBTLJGELG-WYQRMNKDSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.453 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.222 |
| Compound Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4R,7R,9R,10R,13R,14R)-14-hydroxy-5,5,9,14-tetramethyl-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.309 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 468.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3241122 |
| Inchi | InChI=1S/C26H44O7/c1-23(2)10-15(32-22-21(30)20(29)19(28)16(12-27)33-22)11-24(3)17(23)7-8-26-9-14(5-6-18(24)26)25(4,31)13-26/h14-22,27-31H,5-13H2,1-4H3/t14-,15-,16-,17-,18+,19-,20+,21-,22-,24-,25-,26+/m1/s1 |
| Smiles | C[C@@]12C[C@@H](CC([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@](C4)(C)O)(C)C)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 Pteris Cretica (Plant) Rel Props:Source_db:cmaup_ingredients