(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E,2S)-4-[(1R,2R,3R,4R)-2,3,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol
PubChem CID: 11395644
Connections displayed (default: 10).
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| Topological Polar Surface Area | 160.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 554.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E,2S)-4-[(1R,2R,3R,4R)-2,3,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Molecular Formula | C19H34O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FKLUOSPYDPNATQ-OKFFYJQPSA-N |
| Fcsp3 | 0.8947368421052632 |
| Logs | -2.158 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.42 |
| Compound Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E,2S)-4-[(1R,2R,3R,4R)-2,3,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 406.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.1229264000000005 |
| Inchi | InChI=1S/C19H34O9/c1-9(27-17-15(24)14(23)13(22)11(8-20)28-17)5-6-12-18(2,3)7-10(21)16(25)19(12,4)26/h5-6,9-17,20-26H,7-8H2,1-4H3/b6-5+/t9-,10+,11+,12+,13+,14-,15+,16+,17+,19+/m0/s1 |
| Smiles | C[C@@H](/C=C/[C@H]1[C@@]([C@@H]([C@@H](CC1(C)C)O)O)(C)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Staphylea Bumalda (Plant) Rel Props:Source_db:cmaup_ingredients