(2S,3R,4S,5R,6R)-2-[[(1S,4aR,5S,7S,7aS)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 101654197
Connections displayed (default: 10).
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| Topological Polar Surface Area | 228.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 709.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2S,3R,4S,5R,6R)-2-[[(1S,4aR,5S,7S,7aS)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -4.0 |
| Molecular Formula | C20H32O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KOJHBIIRHWLMKI-MSLRKFBBSA-N |
| Fcsp3 | 0.9 |
| Logs | -0.906 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.938 |
| Compound Name | (2S,3R,4S,5R,6R)-2-[[(1S,4aR,5S,7S,7aS)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 496.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.179 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 496.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.027264400000000744 |
| Inchi | InChI=1S/C20H32O14/c21-4-9-12(24)14(26)16(28)19(32-9)31-8-3-7(23)6-1-2-30-18(11(6)8)34-20-17(29)15(27)13(25)10(5-22)33-20/h1-2,6-29H,3-5H2/t6-,7-,8-,9+,10+,11-,12-,13+,14-,15-,16+,17+,18-,19-,20-/m0/s1 |
| Smiles | C1[C@@H]([C@@H]2C=CO[C@H]([C@@H]2[C@H]1O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients