CID 131636627
PubChem CID: 131636627
Connections displayed (default: 10).
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| Compound Synonyms | 1073897-80-9, 1,3,5-tricaffeoylquinic-acid, F92808 |
|---|---|
| Topological Polar Surface Area | 258.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,5R)-1,3,5-tris[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxycyclohexane-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C34H30O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MSKVJEAKVWAQTA-QTLOJIOFSA-N |
| Fcsp3 | 0.1764705882352941 |
| Logs | -2.786 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.655 |
| Compound Name | CID 131636627 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 678.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 678.158 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 678.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.64725053469388 |
| Inchi | InChI=1S/C34H30O15/c35-21-7-1-18(13-24(21)38)4-10-29(41)47-27-16-34(33(45)46,49-31(43)12-6-20-3-9-23(37)26(40)15-20)17-28(32(27)44)48-30(42)11-5-19-2-8-22(36)25(39)14-19/h1-15,27-28,32,35-40,44H,16-17H2,(H,45,46)/t27-,28-,32?,34?/m1/s1 |
| Smiles | C1[C@H](C([C@@H](CC1(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)OC(=O)C=CC4=CC(=C(C=C4)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Source_db:cmaup_ingredients