(2S,3R,4S,5S,6R)-2-[4-[(2R,3S)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 163016092
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| Topological Polar Surface Area | 179.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 654.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[4-[(2R,3S)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C26H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PCWPSOCJBMEHGK-OASYUQNDSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -2.338 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.501 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[4-[(2R,3S)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 524.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 524.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 524.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5024906000000016 |
| Inchi | InChI=1S/C26H36O11/c1-34-20-9-14(3-5-18(20)30)7-16(11-27)17(12-28)8-15-4-6-19(21(10-15)35-2)36-26-25(33)24(32)23(31)22(13-29)37-26/h3-6,9-10,16-17,22-33H,7-8,11-13H2,1-2H3/t16-,17+,22-,23-,24+,25-,26-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C[C@H](CO)[C@@H](CC2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)CO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Passiflora Caerulea (Plant) Rel Props:Source_db:cmaup_ingredients