(2S,3S)-6-(2,2-dihydroxyethyl)-2,5,7-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroinden-1-one
PubChem CID: 162901046
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| Topological Polar Surface Area | 157.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 584.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,3S)-6-(2,2-dihydroxyethyl)-2,5,7-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroinden-1-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.7 |
| Molecular Formula | C20H28O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UGOPGIWAZTVIOJ-HIQUGDBISA-N |
| Fcsp3 | 0.65 |
| Logs | -1.961 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.218 |
| Compound Name | (2S,3S)-6-(2,2-dihydroxyethyl)-2,5,7-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroinden-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 412.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7918004482758625 |
| Inchi | InChI=1S/C20H28O9/c1-7-4-11-14(8(2)10(7)5-13(22)23)15(24)9(3)19(11)29-20-18(27)17(26)16(25)12(6-21)28-20/h4,9,12-13,16-23,25-27H,5-6H2,1-3H3/t9-,12-,16-,17+,18-,19+,20+/m1/s1 |
| Smiles | C[C@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)C)CC(O)O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calystegia Hederacea (Plant) Rel Props:Source_db:cmaup_ingredients