(3aS,5R,6S,7S,7aR)-6,7-dihydroxy-3-(2-hydroxyphenyl)-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one
PubChem CID: 163042607
Connections displayed (default: 10).
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| Topological Polar Surface Area | 199.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 668.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3aS,5R,6S,7S,7aR)-6,7-dihydroxy-3-(2-hydroxyphenyl)-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one |
| Prediction Hob | 0.0 |
| Xlogp | -2.5 |
| Molecular Formula | C19H25NO12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UQUJYJFBLXCVJV-GSPJEIBNSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -0.878 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.517 |
| Compound Name | (3aS,5R,6S,7S,7aR)-6,7-dihydroxy-3-(2-hydroxyphenyl)-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 459.138 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 459.138 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 459.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9283548000000008 |
| Inchi | InChI=1S/C19H25NO12/c21-5-9-11(23)13(25)15(27)18(31-9)29-6-10-12(24)14(26)16-17(30-10)20(19(28)32-16)7-3-1-2-4-8(7)22/h1-4,9-18,21-27H,5-6H2/t9-,10-,11-,12-,13+,14+,15-,16-,17+,18-/m1/s1 |
| Smiles | C1=CC=C(C(=C1)N2[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)OC2=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients