[(2R,3R,4R,5R,6S)-5-hydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] (1S)-7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate
PubChem CID: 162988597
Connections displayed (default: 10).
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| Topological Polar Surface Area | 421.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1840.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,3R,4R,5R,6S)-5-hydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] (1S)-7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C40H30O25 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SERARGSAQXIXJK-CQUIOFPRSA-N |
| Fcsp3 | 0.2 |
| Logs | -4.5 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.718 |
| Compound Name | [(2R,3R,4R,5R,6S)-5-hydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] (1S)-7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 910.108 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 910.108 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 910.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.098030230769233 |
| Inchi | InChI=1S/C40H30O25/c41-15-1-10(2-16(42)26(15)49)35(55)60-9-23-33(63-39(59)14-8-22(48)32-25(14)24-13(38(58)62-32)7-21(47)29(52)30(24)53)34(64-36(56)11-3-17(43)27(50)18(44)4-11)31(54)40(61-23)65-37(57)12-5-19(45)28(51)20(46)6-12/h1-7,14,23,31,33-34,40-47,49-54H,8-9H2/t14-,23+,31+,33+,34+,40-/m0/s1 |
| Smiles | C1[C@@H](C2=C(C1=O)OC(=O)C3=CC(=C(C(=C32)O)O)O)C(=O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4OC(=O)C5=CC(=C(C(=C5)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)COC(=O)C7=CC(=C(C(=C7)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Humifusa (Plant) Rel Props:Source_db:cmaup_ingredients