[(1R,3R,4R,6S)-4-hydroxy-4,6-dimethyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate
PubChem CID: 11968455
Connections displayed (default: 10).
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| Topological Polar Surface Area | 172.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 876.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,3R,4R,6S)-4-hydroxy-4,6-dimethyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C24H30O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KZBNOBUJMFEGEB-UTBYKYIUSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.485 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.459 |
| Compound Name | [(1R,3R,4R,6S)-4-hydroxy-4,6-dimethyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 494.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.047813742857144 |
| Inchi | InChI=1S/C24H30O11/c1-21(31)10-22(2)24(34-19-17(28)16(27)15(26)13(9-25)33-19)8-14(21)23(24,20(30)35-22)11-32-18(29)12-6-4-3-5-7-12/h3-7,13-17,19,25-28,31H,8-11H2,1-2H3/t13-,14+,15-,16+,17-,19+,21-,22+,23?,24+/m1/s1 |
| Smiles | C[C@]1(C[C@]2([C@]3(C[C@@H]1C3(C(=O)O2)COC(=O)C4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Lactiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Paeonia Veitchii (Plant) Rel Props:Source_db:cmaup_ingredients