[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,2S,3S,5S,6R,8S)-6-hydroxy-2-(hydroxymethyl)-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
PubChem CID: 46882884
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL1078748 |
|---|---|
| Topological Polar Surface Area | 194.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 934.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,2S,3S,5S,6R,8S)-6-hydroxy-2-(hydroxymethyl)-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -2.0 |
| Molecular Formula | C24H30O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OOVJYHFTGMUDDQ-PHWFTUJASA-N |
| Fcsp3 | 0.7083333333333334 |
| Logs | -3.525 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.148 |
| Compound Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,2S,3S,5S,6R,8S)-6-hydroxy-2-(hydroxymethyl)-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.169 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 526.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4614442000000023 |
| Inchi | InChI=1S/C24H30O13/c1-21-8-23(31)14-6-24(21,22(14,9-25)20(36-21)37-23)35-19-17(29)16(28)15(27)13(34-19)7-33-18(30)10-3-4-11(26)12(5-10)32-2/h3-5,13-17,19-20,25-29,31H,6-9H2,1-2H3/t13-,14+,15-,16+,17-,19+,20-,21+,22+,23-,24-/m1/s1 |
| Smiles | C[C@]12C[C@@]3([C@H]4C[C@@]1([C@@]4([C@H](O2)O3)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C6=CC(=C(C=C6)O)OC)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients