(3R,4S)-3-(hydroxymethyl)-4-[(2R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl]oxan-2-one
PubChem CID: 101273519
Connections displayed (default: 10).
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| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 457.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3R,4S)-3-(hydroxymethyl)-4-[(2R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl]oxan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C16H26O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ISPPLOMGZOFTJR-CVHPTAFNSA-N |
| Fcsp3 | 0.8125 |
| Logs | -0.535 |
| Rotatable Bond Count | 7.0 |
| Logd | -1.279 |
| Compound Name | (3R,4S)-3-(hydroxymethyl)-4-[(2R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl]oxan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 362.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.158 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 362.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9695250000000011 |
| Inchi | InChI=1S/C16H26O9/c1-2-8(9-3-4-23-15(22)10(9)5-17)7-24-16-14(21)13(20)12(19)11(6-18)25-16/h2,8-14,16-21H,1,3-7H2/t8-,9-,10-,11+,12+,13-,14+,16+/m0/s1 |
| Smiles | C=C[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]2CCOC(=O)[C@H]2CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Algida (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gentiana Scabra (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Swertia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients