1-[(2E)-2-[(2R)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,3-dihydroindol-1-ium-2-carboxylate
PubChem CID: 6325435
Connections displayed (default: 10).
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| Topological Polar Surface Area | 308.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | 1-[(2E)-2-[(2R)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,3-dihydroindol-1-ium-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -2.0 |
| Molecular Formula | C30H36N2O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OEGGVRHRHOLHRS-FKJWJFHMSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -0.159 |
| Rotatable Bond Count | 8.0 |
| Logd | -1.454 |
| Compound Name | 1-[(2E)-2-[(2R)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,3-dihydroindol-1-ium-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 696.201 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 696.201 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 696.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.011325244897963 |
| Inchi | InChI=1S/C30H36N2O17/c1-10-20(35)22(37)24(39)29(46-10)49-25-23(38)21(36)19(9-33)48-30(25)47-18-8-15-12(7-17(18)34)6-16(28(44)45)32(15)3-2-11-4-13(26(40)41)31-14(5-11)27(42)43/h2-4,7-8,10,14,16,19-25,29-30,33,35-39H,5-6,9H2,1H3,(H4,34,40,41,42,43,44,45)/t10-,14+,16?,19+,20+,21+,22+,23-,24+,25+,29-,30-/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC3=C(C=C4CC([N+](=C/C=C/5\C[C@@H](NC(=C5)C(=O)O)C(=O)O)C4=C3)C(=O)[O-])O)CO)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nepeta Cataria (Plant) Rel Props:Source_db:cmaup_ingredients