[(2R,3S,4R,5R,6S)-6-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 101394762
Connections displayed (default: 10).
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| Topological Polar Surface Area | 202.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 950.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2R,3S,4R,5R,6S)-6-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C25H28O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XXXYWVBHDRFERD-XFYBMTNKSA-N |
| Fcsp3 | 0.44 |
| Logs | -2.846 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.057 |
| Compound Name | [(2R,3S,4R,5R,6S)-6-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.153 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 536.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.3707553052631596 |
| Inchi | InChI=1S/C25H28O13/c1-2-13-23(35-11-14-22(32)34-8-7-25(13,14)33)38-24-20(31)19(30)21(17(10-26)36-24)37-18(29)6-4-12-3-5-15(27)16(28)9-12/h2-6,9,11,13,17,19-21,23-24,26-28,30-31,33H,1,7-8,10H2/b6-4+/t13-,17+,19+,20+,21+,23-,24-,25+/m0/s1 |
| Smiles | C=C[C@H]1[C@@H](OC=C2[C@]1(CCOC2=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leontice Leontopetalum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Swertia Leducii (Plant) Rel Props:Source_db:cmaup_ingredients