[(2R,3S,4S,5R,6S)-6-[(4,5-dihydroxy-8-oxo-6,7-dihydro-5H-naphthalen-1-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
PubChem CID: 44575427
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| Compound Synonyms | CHEMBL479908 |
|---|---|
| Topological Polar Surface Area | 202.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 811.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[(4,5-dihydroxy-8-oxo-6,7-dihydro-5H-naphthalen-1-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C25H28O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YXNIYYGBVRRCRW-QOAPNXDZSA-N |
| Fcsp3 | 0.44 |
| Logs | -3.189 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.173 |
| Compound Name | [(2R,3S,4S,5R,6S)-6-[(4,5-dihydroxy-8-oxo-6,7-dihydro-5H-naphthalen-1-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.153 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 536.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6576974105263176 |
| Inchi | InChI=1S/C25H28O13/c1-34-15-7-10(8-16(35-2)20(15)29)24(33)36-9-17-21(30)22(31)23(32)25(38-17)37-14-6-5-12(27)18-11(26)3-4-13(28)19(14)18/h5-8,11,17,21-23,25-27,29-32H,3-4,9H2,1-2H3/t11?,17-,21-,22+,23-,25-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C4C(=O)CCC(C4=C(C=C3)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Mandshurica (Plant) Rel Props:Source_db:cmaup_ingredients