[1-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl 4-hydroxybenzoate
PubChem CID: 102417826
Connections displayed (default: 10).
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| Topological Polar Surface Area | 188.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [1-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl 4-hydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C31H34O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PBDROKLULCIDPL-OARMZRQXSA-N |
| Fcsp3 | 0.5161290322580645 |
| Logs | -1.894 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.574 |
| Compound Name | [1-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl 4-hydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 614.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 614.2 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 614.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3342381818181845 |
| Inchi | InChI=1S/C31H34O13/c1-29-13-20(33)19-12-31(29,30(19,28(39-2)44-29)15-41-26(38)17-8-10-18(32)11-9-17)43-27-24(36)23(35)22(34)21(42-27)14-40-25(37)16-6-4-3-5-7-16/h3-11,19,21-24,27-28,32,34-36H,12-15H2,1-2H3/t19?,21-,22-,23+,24-,27+,28?,29?,30?,31?/m1/s1 |
| Smiles | CC12CC(=O)C3CC1(C3(C(O2)OC)COC(=O)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C6=CC=CC=C6)O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Veitchii (Plant) Rel Props:Source_db:cmaup_ingredients