Isomaltopaeoniflorin
PubChem CID: 101001429
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| Compound Synonyms | Isomaltopaeoniflorin, 262350-54-9, HY-N12018, CS-0890593, [(1R,2S,3R,5R,6R,8S)-6-hydroxy-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate |
|---|---|
| Topological Polar Surface Area | 244.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | [(1R,2S,3R,5R,6R,8S)-6-hydroxy-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | -3.2 |
| Molecular Formula | C29H38O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XDSDFGIAGIOVGG-FZXMSPJCSA-N |
| Fcsp3 | 0.7586206896551724 |
| Logs | -3.078 |
| Rotatable Bond Count | 10.0 |
| Logd | -0.39 |
| Compound Name | Isomaltopaeoniflorin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 642.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 642.216 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 642.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2657300666666707 |
| Inchi | InChI=1S/C29H38O16/c1-26-10-28(38)15-7-29(26,27(15,25(44-26)45-28)11-40-22(37)12-5-3-2-4-6-12)43-24-21(36)19(34)17(32)14(42-24)9-39-23-20(35)18(33)16(31)13(8-30)41-23/h2-6,13-21,23-25,30-36,38H,7-11H2,1H3/t13-,14-,15-,16-,17-,18+,19+,20-,21-,23+,24+,25-,26+,27+,28-,29+/m1/s1 |
| Smiles | C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Veitchii (Plant) Rel Props:Source_db:cmaup_ingredients