3-(3-carboxy-2-hydroxybutyl)-1-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalene-2-carboxylic acid
PubChem CID: 11114923
Connections displayed (default: 10).
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| Topological Polar Surface Area | 294.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 3-(3-carboxy-2-hydroxybutyl)-1-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalene-2-carboxylic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Is Pains | False |
| Molecular Formula | C28H36O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WZGSXPQLFKLLAL-WTBURIRSSA-N |
| Fcsp3 | 0.5714285714285714 |
| Rotatable Bond Count | 11.0 |
| Compound Name | 3-(3-carboxy-2-hydroxybutyl)-1-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalene-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 644.195 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 644.195 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 644.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2038342444444474 |
| Inchi | InChI=1S/C28H36O17/c1-9(25(38)39)13(30)6-12-16(26(40)41)17(31)10-4-2-3-5-11(10)24(12)45-28-23(37)21(35)19(33)15(44-28)8-42-27-22(36)20(34)18(32)14(7-29)43-27/h2-5,9,13-15,18-23,27-37H,6-8H2,1H3,(H,38,39)(H,40,41)/t9?,13?,14-,15-,18-,19-,20+,21+,22-,23-,27-,28+/m1/s1 |
| Smiles | CC(C(CC1=C(C2=CC=CC=C2C(=C1C(=O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients