Me-3,4,5-triCQA
PubChem CID: 53239460
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| Compound Synonyms | CHEMBL2146608, Me-3,4,5-triCQA, BDBM50485635, methyl (3R,5R)-3,4,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxy-cyclohexanecarboxylate |
|---|---|
| Topological Polar Surface Area | 247.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (3R,5R)-3,4,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C35H32O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IUYABVGRAQOSDI-FTNZMWSISA-N |
| Fcsp3 | 0.2 |
| Logs | -3.403 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.131 |
| Compound Name | Me-3,4,5-triCQA |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 692.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 692.174 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 692.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.870681200000002 |
| Inchi | InChI=1S/C35H32O15/c1-47-34(45)35(46)17-28(48-30(42)11-5-19-2-8-22(36)25(39)14-19)33(50-32(44)13-7-21-4-10-24(38)27(41)16-21)29(18-35)49-31(43)12-6-20-3-9-23(37)26(40)15-20/h2-16,28-29,33,36-41,46H,17-18H2,1H3/b11-5+,12-6+,13-7+/t28-,29-,33?,35?/m1/s1 |
| Smiles | COC(=O)C1(C[C@H](C([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Siphonostegia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients