[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2S,3R,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 benzoate
PubChem CID: 100945855
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 164.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 849.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2S,3R,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 benzoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Molecular Formula | C23H28O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XPSPAXSLPOGEEE-ZVNWRJMWSA-N |
| Fcsp3 | 0.6956521739130435 |
| Logs | -3.7 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.178 |
| Compound Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2S,3R,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 benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.163 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 480.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4983774352941193 |
| Inchi | InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,21(13,10-24)19(33-20)34-22)32-18-16(27)15(26)14(25)12(31-18)8-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13+,14-,15+,16-,18+,19+,20+,21+,22-,23+/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=CC=C6)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