butyl 5-[(E)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridine-3-carboxylate
PubChem CID: 102193289
Connections displayed (default: 10).
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| Topological Polar Surface Area | 174.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 893.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | butyl 5-[(E)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C27H35NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FDMBPQGENUCKDT-AWVYWMHPSA-N |
| Fcsp3 | 0.5185185185185185 |
| Logs | -3.365 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.508 |
| Compound Name | butyl 5-[(E)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 549.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 549.221 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 549.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.315898753846155 |
| Inchi | InChI=1S/C27H35NO11/c1-4-6-9-36-24(33)16-10-15(11-28-12-16)7-8-18-17(5-2)26(37-14-19(18)25(34)35-3)39-27-23(32)22(31)21(30)20(13-29)38-27/h5,7-8,10-12,14,17-18,20-23,26-27,29-32H,2,4,6,9,13H2,1,3H3/b8-7+/t17-,18+,20-,21-,22+,23-,26+,27+/m1/s1 |
| Smiles | CCCCOC(=O)C1=CN=CC(=C1)/C=C/[C@H]2[C@H]([C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Aulacocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anemone Flaccida (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ardisia Neriifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Aspidosperma Subincanum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Cryptocarya Aschersoniana (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Eupatorium Argentinum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Guatteria Boliviana (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Juniperus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Peritassa Compta (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Psiadia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Rheedia Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients