[(2R,3R,4S,5R,6S)-6-[[(1S,2S,3R,5R,6R,8S)-2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
PubChem CID: 70697899
Connections displayed (default: 10).
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| Compound Synonyms | CHEBI:66719, Q27135342 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 170.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | LATYEZNGPQKAIK-XUTSOIJVSA-N |
| Fcsp3 | 0.5333333333333333 |
| Rotatable Bond Count | 10.0 |
| Heavy Atom Count | 42.0 |
| Compound Name | [(2R,3R,4S,5R,6S)-6-[[(1S,2S,3R,5R,6R,8S)-2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.189 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 584.6 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(2R,3R,4S,5R,6S)-6-[[(1S,2S,3R,5R,6R,8S)-2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -3.431587371428574 |
| Inchi | InChI=1S/C30H32O12/c1-27-14-29(36)19-12-30(27,28(19,26(41-27)42-29)15-38-24(35)17-10-6-3-7-11-17)40-25-22(33)21(32)20(31)18(39-25)13-37-23(34)16-8-4-2-5-9-16/h2-11,18-22,25-26,31-33,36H,12-15H2,1H3/t18-,19-,20+,21+,22-,25+,26+,27+,28+,29-,30+/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)COC(=O)C7=CC=CC=C7)O)O)O)O |
| Xlogp | 0.7 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H32O12 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Emodi (Plant) Rel Props:Source_db:cmaup_ingredients