(1R,3R,4R,6R,7S,8R,9S,10R,13R,14R)-5,5,9,14-tetramethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,7,9,14-pentol
PubChem CID: 127040860
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| Compound Synonyms | CHEMBL3764154 |
|---|---|
| Topological Polar Surface Area | 201.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 902.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (1R,3R,4R,6R,7S,8R,9S,10R,13R,14R)-5,5,9,14-tetramethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,7,9,14-pentol |
| Prediction Hob | 0.0 |
| Xlogp | -1.9 |
| Molecular Formula | C26H44O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FRAKZNDVSDRWJP-OCEPXRGSSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.495 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.032 |
| Compound Name | (1R,3R,4R,6R,7S,8R,9S,10R,13R,14R)-5,5,9,14-tetramethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,7,9,14-pentol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.288 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 532.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.728387400000002 |
| Inchi | InChI=1S/C26H44O11/c1-22(2)20(37-21-17(31)16(30)15(29)12(9-27)36-21)18(32)19-24(4,34)13-6-5-11-7-25(13,10-23(11,3)33)8-14(28)26(19,22)35/h11-21,27-35H,5-10H2,1-4H3/t11-,12-,13+,14-,15-,16+,17-,18+,19-,20+,21+,23-,24+,25-,26-/m1/s1 |
| Smiles | C[C@]1(C[C@]23C[C@H]1CC[C@H]2[C@]([C@H]4[C@@H]([C@@H](C([C@]4([C@@H](C3)O)O)(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)(C)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Molle (Plant) Rel Props:Source_db:cmaup_ingredients