[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,8R,10S,11S,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate
PubChem CID: 162999516
Connections displayed (default: 10).
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| Topological Polar Surface Area | 161.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 839.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,8R,10S,11S,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C20H24O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DGNUDTLXTAPNCX-VLDNEUSNSA-N |
| Fcsp3 | 0.7 |
| Logs | -2.322 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.201 |
| Compound Name | [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,8R,10S,11S,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 440.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5663862000000004 |
| Inchi | InChI=1S/C20H24O11/c1-2-7-15-20(31-17(7)26)4-3-8-9(6-27-18(29-15)11(8)20)16(25)30-19-14(24)13(23)12(22)10(5-21)28-19/h3-4,6-8,10-15,18-19,21-24H,2,5H2,1H3/t7-,8+,10+,11+,12-,13-,14+,15-,18+,19+,20-/m0/s1 |
| Smiles | CC[C@H]1[C@H]2[C@@]3(C=C[C@H]4[C@@H]3[C@@H](O2)OC=C4C(=O)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)OC1=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paullinia Cupana (Plant) Rel Props:Source_db:cmaup_ingredients