4-(((2S,3R,4R,5S,6R)-3,4-Dihydroxy-6-(hydroxymethyl)-5-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-3,5-bis(3-methylbut-2-en-1-yl)benzoic acid
PubChem CID: 163002784
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| Compound Synonyms | 1445607-23-7, 4-(((2S,3R,4R,5S,6R)-3,4-Dihydroxy-6-(hydroxymethyl)-5-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-3,5-bis(3-methylbut-2-en-1-yl)benzoic acid |
|---|---|
| Topological Polar Surface Area | 216.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 902.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C29H42O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XJARKNLDHQXMLM-GFPCEMMFSA-N |
| Fcsp3 | 0.6206896551724138 |
| Logs | -2.482 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.284 |
| Compound Name | 4-(((2S,3R,4R,5S,6R)-3,4-Dihydroxy-6-(hydroxymethyl)-5-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-3,5-bis(3-methylbut-2-en-1-yl)benzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 598.263 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 598.263 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 598.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.292094685714288 |
| Inchi | InChI=1S/C29H42O13/c1-13(2)5-7-15-9-17(27(37)38)10-16(8-6-14(3)4)25(15)41-29-24(36)22(34)26(19(12-31)40-29)42-28-23(35)21(33)20(32)18(11-30)39-28/h5-6,9-10,18-24,26,28-36H,7-8,11-12H2,1-4H3,(H,37,38)/t18-,19-,20-,21+,22-,23-,24-,26-,28+,29+/m1/s1 |
| Smiles | CC(=CCC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)CC=C(C)C)C(=O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cirsium Lineare (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Liparis Nervosa (Plant) Rel Props:Source_db:cmaup_ingredients