[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(1,8,9,10-tetrahydroxy-6-oxonaphtho[1,2-c]isochromen-12-yl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
PubChem CID: 60149221
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL25937955 |
|---|---|
| Topological Polar Surface Area | 273.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(1,8,9,10-tetrahydroxy-6-oxonaphtho[1,2-c]isochromen-12-yl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C30H24O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WRJIKDDMSMWWEI-MTRCFAGPSA-N |
| Fcsp3 | 0.2 |
| Logs | -4.923 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.445 |
| Compound Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(1,8,9,10-tetrahydroxy-6-oxonaphtho[1,2-c]isochromen-12-yl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 640.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 640.106 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 640.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.928924156521743 |
| Inchi | InChI=1S/C30H24O16/c31-13-3-1-2-10-20(13)17(7-11-19-12(29(42)46-27(10)11)6-16(34)22(36)24(19)38)44-30-26(40)25(39)23(37)18(45-30)8-43-28(41)9-4-14(32)21(35)15(33)5-9/h1-7,18,23,25-26,30-40H,8H2/t18-,23-,25+,26-,30-/m1/s1 |
| Smiles | C1=CC2=C3C(=CC(=C2C(=C1)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=C(C(=C(C=C6C(=O)O3)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Source_db:cmaup_ingredients