1-[8-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-3-methylnaphthalen-2-yl]ethanone
PubChem CID: 101093582
Connections displayed (default: 10).
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| Topological Polar Surface Area | 216.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 799.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 1-[8-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-3-methylnaphthalen-2-yl]ethanone |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C25H32O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PFGAJVHSRWCMOQ-PKCJLHEISA-N |
| Fcsp3 | 0.56 |
| Logs | -1.819 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.066 |
| Compound Name | 1-[8-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-3-methylnaphthalen-2-yl]ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 540.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 540.184 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 540.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.709748442105264 |
| Inchi | InChI=1S/C25H32O13/c1-9-6-11-4-3-5-12(16(11)19(31)15(9)10(2)28)35-25-22(34)23(18(30)14(8-27)37-25)38-24-21(33)20(32)17(29)13(7-26)36-24/h3-6,13-14,17-18,20-27,29-34H,7-8H2,1-2H3/t13-,14-,17-,18-,20+,21-,22-,23+,24+,25-/m1/s1 |
| Smiles | CC1=CC2=C(C(=CC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=C1C(=O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rumex Patientia (Plant) Rel Props:Source_db:cmaup_ingredients