4-O-butylpaeoniflorin
PubChem CID: 44253994
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| Compound Synonyms | 4-O-butylpaeoniflorin, CHEMBL1078184, BDBM50310708 |
|---|---|
| Topological Polar Surface Area | 153.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 911.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2S,3S,5S,6R,8S)-6-butoxy-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C27H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WZGDJBIFNLWZEF-POZPPLBNSA-N |
| Fcsp3 | 0.7407407407407407 |
| Logs | -4.131 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.936 |
| Compound Name | 4-O-butylpaeoniflorin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 536.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.042700905263159 |
| Inchi | InChI=1S/C27H36O11/c1-3-4-10-34-26-13-24(2)27(36-22-20(31)19(30)18(29)16(12-28)35-22)11-17(26)25(27,23(37-24)38-26)14-33-21(32)15-8-6-5-7-9-15/h5-9,16-20,22-23,28-31H,3-4,10-14H2,1-2H3/t16-,17+,18-,19+,20-,22+,23?,24+,25+,26-,27-/m1/s1 |
| Smiles | CCCCO[C@@]12C[C@]3([C@@]4(C[C@H]1[C@]4(C(O3)O2)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C |
| 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