Turpinionoside D
PubChem CID: 11143633
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| Compound Synonyms | Turpinionoside D, (2R,3R,4S,5S,6R)-2-[(1S,2R)-2-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, 449742-44-3 |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 534.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(1S,2R)-2-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C19H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QYRQYBHQCMVSQX-NOPABDHCSA-N |
| Fcsp3 | 0.8947368421052632 |
| Logs | -3.206 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.518 |
| Compound Name | Turpinionoside D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 390.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3105326000000006 |
| Inchi | InChI=1S/C19H34O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h9,12-18,20-25H,5-8H2,1-4H3/t9-,12+,13-,14-,15-,16+,17-,18-/m1/s1 |
| Smiles | CC1=C(C(C[C@@H]([C@@H]1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)CC[C@@H](C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Turpinia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients