(4R)-4-ethenyl-3-[(4S,6R)-3,4,5-trihydroxy-6-[[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one
PubChem CID: 5317723
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 214.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Inchi Key | BERNCPGDRADLCG-OQMIQRPZSA-N |
| Fcsp3 | 0.6818181818181818 |
| Rotatable Bond Count | 7.0 |
| Heavy Atom Count | 36.0 |
| Compound Name | (4R)-4-ethenyl-3-[(4S,6R)-3,4,5-trihydroxy-6-[[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.164 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 875.0 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 518.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4R)-4-ethenyl-3-[(4S,6R)-3,4,5-trihydroxy-6-[[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -0.4694016000000009 |
| Inchi | InChI=1S/C22H30O14/c1-2-8-9-3-4-31-19(30)10(9)6-32-20(8)36-22-18(29)16(27)14(25)12(35-22)7-33-21-17(28)15(26)13(24)11(5-23)34-21/h2-3,6,8,11-18,20-29H,1,4-5,7H2/t8-,11?,12-,13-,14?,15?,16+,17-,18?,20?,21?,22?/m1/s1 |
| Smiles | C=C[C@H]1C(OC=C2C1=CCOC2=O)OC3C([C@H](C([C@H](O3)COC4[C@@H](C([C@@H](C(O4)CO)O)O)O)O)O)O |
| Xlogp | -3.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C22H30O14 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients