(1R,2S,3R,4R,6S,8S,10S,13R,14R)-5,5,14-trimethyl-9-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,8]hexadecane-2,3,4,14-tetrol
PubChem CID: 155546722
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| Compound Synonyms | CHEMBL4534065 |
|---|---|
| Topological Polar Surface Area | 180.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 896.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1R,2S,3R,4R,6S,8S,10S,13R,14R)-5,5,14-trimethyl-9-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,8]hexadecane-2,3,4,14-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | -1.3 |
| Molecular Formula | C26H42O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NMARKPQZUYLEIF-MHASSHBESA-N |
| Fcsp3 | 0.9230769230769232 |
| Logs | -2.913 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.291 |
| Compound Name | (1R,2S,3R,4R,6S,8S,10S,13R,14R)-5,5,14-trimethyl-9-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,8]hexadecane-2,3,4,14-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 514.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0450944000000013 |
| Inchi | InChI=1S/C26H42O10/c1-11-13-6-5-12-8-25(13,10-24(12,4)33)20(31)21(32)26(34)14(11)7-16(23(26,2)3)36-22-19(30)18(29)17(28)15(9-27)35-22/h12-22,27-34H,1,5-10H2,2-4H3/t12-,13+,14+,15-,16+,17-,18+,19-,20-,21-,22+,24-,25-,26+/m1/s1 |
| Smiles | C[C@]1(C[C@]23C[C@H]1CC[C@H]2C(=C)[C@@H]4C[C@@H](C([C@]4([C@@H]([C@H]3O)O)O)(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Micranthum (Plant) Rel Props:Source_db:cmaup_ingredients