[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] 2-(3,4-dihydroxyphenyl)-4,6-dihydroxy-1-benzofuran-3-carboxylate
PubChem CID: 10555712
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| Topological Polar Surface Area | 269.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 956.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] 2-(3,4-dihydroxyphenyl)-4,6-dihydroxy-1-benzofuran-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Molecular Formula | C27H30O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HIJRVCJWFOZBPS-XCOUFQSISA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -3.072 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.15 |
| Compound Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] 2-(3,4-dihydroxyphenyl)-4,6-dihydroxy-1-benzofuran-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.153 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 610.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5645697348837233 |
| Inchi | InChI=1S/C27H30O16/c1-8-18(32)20(34)22(36)26(40-8)39-7-15-19(33)21(35)23(37)27(42-15)43-25(38)17-16-13(31)5-10(28)6-14(16)41-24(17)9-2-3-11(29)12(30)4-9/h2-6,8,15,18-23,26-37H,7H2,1H3/t8-,15+,18-,19+,20+,21-,22+,23+,26+,27-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=C(OC4=CC(=CC(=C43)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients