4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(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)benzamide
PubChem CID: 162856125
Connections displayed (default: 10).
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| Topological Polar Surface Area | 222.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 908.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(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)benzamide |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C29H43NO12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NWWKOYHZKGDLBU-BUWNZBPXSA-N |
| Fcsp3 | 0.6206896551724138 |
| Logs | -3.008 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.338 |
| Compound Name | 4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(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)benzamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 597.279 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 597.279 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 597.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4921938857142862 |
| Inchi | InChI=1S/C29H43NO12/c1-13(2)5-7-15-9-17(27(30)38)10-16(8-6-14(3)4)25(15)41-29-26(23(36)21(34)19(12-32)40-29)42-28-24(37)22(35)20(33)18(11-31)39-28/h5-6,9-10,18-24,26,28-29,31-37H,7-8,11-12H2,1-4H3,(H2,30,38)/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)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CC=C(C)C)C(=O)N)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