[(1S,2R,6R,8R)-8-hydroxy-6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatricyclo[4.3.1.03,8]decan-2-yl]methyl benzoate
PubChem CID: 53486337
Connections displayed (default: 10).
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| Compound Synonyms | AKOS015962161, AC-15908 |
|---|---|
| Topological Polar Surface Area | 164.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 774.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,2R,6R,8R)-8-hydroxy-6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatricyclo[4.3.1.03,8]decan-2-yl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C23H30O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DBUHUWAIMGXDHQ-BHZIWHCISA-N |
| Fcsp3 | 0.6956521739130435 |
| Logs | -2.737 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.867 |
| Compound Name | [(1S,2R,6R,8R)-8-hydroxy-6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatricyclo[4.3.1.03,8]decan-2-yl]methyl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 482.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1534766352941186 |
| Inchi | InChI=1S/C23H30O11/c1-21-8-7-14-22(20(33-21)34-23(14,29)10-21,11-30-18(28)12-5-3-2-4-6-12)32-19-17(27)16(26)15(25)13(9-24)31-19/h2-6,13-17,19-20,24-27,29H,7-11H2,1H3/t13?,14?,15?,16?,17?,19?,20-,21+,22-,23+/m0/s1 |
| Smiles | C[C@@]12CCC3[C@@](C1)(O[C@@H]([C@@]3(COC(=O)C4=CC=CC=C4)OC5C(C(C(C(O5)CO)O)O)O)O2)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Paeonia Lactiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Paeonia Obovata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Paeonia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Paeonia Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Paeonia Veitchii (Plant) Rel Props:Source_db:cmaup_ingredients