2-[8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl]propanoic acid
PubChem CID: 5320009
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| Topological Polar Surface Area | 154.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 743.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-[8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl]propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C21H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KRIIHCDVUZEPQL-GXKIPKBCSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -1.093 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.307 |
| Compound Name | 2-[8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl]propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 426.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9494644 |
| Inchi | InChI=1S/C21H30O9/c1-9-4-3-5-11-6-14(13(7-12(9)11)10(2)19(26)27)20(28)30-21-18(25)17(24)16(23)15(8-22)29-21/h6,10,13-18,21-25H,3-5,7-8H2,1-2H3,(H,26,27)/t10?,13?,14?,15-,16-,17+,18-,21+/m1/s1 |
| Smiles | CC1=C2CC(C(C=C2CCC1)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(C)C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catalpa Ovata (Plant) Rel Props:Source_db:cmaup_ingredients