(1S,3R,4R,6R,7S,8S,9R,10R,13R,14R,16R)-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-3,4,7,9,14,16-hexol
PubChem CID: 127025312
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3763777 |
|---|---|
| Topological Polar Surface Area | 221.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 934.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (1S,3R,4R,6R,7S,8S,9R,10R,13R,14R,16R)-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-3,4,7,9,14,16-hexol |
| Prediction Hob | 0.0 |
| Xlogp | -2.3 |
| Molecular Formula | C26H44O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YNKLWNZVMALKIJ-RFPYIGPMSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.469 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.358 |
| Compound Name | (1S,3R,4R,6R,7S,8S,9R,10R,13R,14R,16R)-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-3,4,7,9,14,16-hexol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 548.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 548.283 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 548.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5944812000000022 |
| Inchi | InChI=1S/C26H44O12/c1-22(2)20(38-21-16(31)15(30)14(29)11(8-27)37-21)17(32)18-24(4,35)12-6-5-10-19(33)25(12,9-23(10,3)34)7-13(28)26(18,22)36/h10-21,27-36H,5-9H2,1-4H3/t10-,11-,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]([C@]4([C@@H]([C@@H]([C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)[C@]([C@@H]2CC[C@@H]1[C@H]3O)(C)O)O)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