4-[(1S,4R,6R)-2,2,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]butan-2-one
PubChem CID: 101863364
Connections displayed (default: 10).
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| Topological Polar Surface Area | 175.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 733.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | 4-[(1S,4R,6R)-2,2,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]butan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C25H44O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XKYNOSKPNRIVGQ-GJRPEJLQSA-N |
| Fcsp3 | 0.96 |
| Logs | -2.513 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.043 |
| Compound Name | 4-[(1S,4R,6R)-2,2,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]butan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.288 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 520.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9791192000000013 |
| Inchi | InChI=1S/C25H44O11/c1-11-8-14(9-25(4,5)15(11)7-6-12(2)26)35-24-22(32)20(30)18(28)16(36-24)10-33-23-21(31)19(29)17(27)13(3)34-23/h11,13-24,27-32H,6-10H2,1-5H3/t11-,13+,14-,15+,16-,17+,18-,19-,20+,21-,22-,23-,24-/m1/s1 |
| Smiles | C[C@@H]1C[C@H](CC([C@H]1CCC(=O)C)(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Skimmia Reevesiana (Plant) Rel Props:Source_db:cmaup_ingredients