[(2S,3R,4R,5R,6R)-5-acetyloxy-4-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methoxy]oxan-3-yl] 4-hydroxybenzoate
PubChem CID: 90671006
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| Compound Synonyms | CHEMBL3236503 |
|---|---|
| Topological Polar Surface Area | 211.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 857.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2S,3R,4R,5R,6R)-5-acetyloxy-4-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methoxy]oxan-3-yl] 4-hydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C27H32O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YGUBZNGDFCPKFN-KWCXJFABSA-N |
| Fcsp3 | 0.4814814814814814 |
| Logs | -2.967 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.792 |
| Compound Name | [(2S,3R,4R,5R,6R)-5-acetyloxy-4-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methoxy]oxan-3-yl] 4-hydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 580.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.179 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 580.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1282271658536613 |
| Inchi | InChI=1S/C27H32O14/c1-12-23(41-25(35)14-3-5-15(29)6-4-14)22(34)24(38-13(2)28)27(37-12)36-11-18-19(31)20(32)21(33)26(40-18)39-17-9-7-16(30)8-10-17/h3-10,12,18-24,26-27,29-34H,11H2,1-2H3/t12-,18+,19+,20-,21+,22+,23-,24+,26+,27+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)O)O)O)O)OC(=O)C)O)OC(=O)C4=CC=C(C=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Humifusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all