[6-[[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: 73157327
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| Compound Synonyms | HY-N0852, CS-3644, [3-({6-[(BENZOYLOXY)METHYL]-3,4,5-TRIHYDROXYOXAN-2-YL}OXY)-6-HYDROXY-8-METHYL-9,10-DIOXATETRACYCLO[4.3.1.0(2),?.0(3),?]DECAN-2-YL]METHYL BENZOATE, [6-[[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 |
|---|---|
| Topological Polar Surface Area | 170.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [6-[[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 | 0.0 |
| Class | Prenol lipids |
| Xlogp | 0.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene glycosides |
| Molecular Formula | C30H32O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LATYEZNGPQKAIK-UHFFFAOYSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.428 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.547 |
| Synonyms | 4'-O-Benzoylpaeoniflorin, 2'-O-Benzoylpaeoniflorin |
| Compound Name | [6-[[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 |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.189 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 584.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| 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 |
| Smiles | CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)COC(=O)C7=CC=CC=C7)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Terpene glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients