[(2S,3R,4S,5R)-2-[(3S)-1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 122190527
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| Compound Synonyms | CHEMBL3617767 |
|---|---|
| Topological Polar Surface Area | 183.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 921.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5R)-2-[(3S)-1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C33H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KBMFCFQKQSWIFH-XOYLVKIYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.217 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.454 |
| Compound Name | [(2S,3R,4S,5R)-2-[(3S)-1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 608.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 608.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.995695272727276 |
| Inchi | InChI=1S/C33H36O11/c34-23(11-6-21-8-13-25(35)27(37)16-21)18-24(12-7-22-9-14-26(36)28(38)17-22)43-33-32(31(41)29(39)19-42-33)44-30(40)15-10-20-4-2-1-3-5-20/h1-5,8-10,13-17,24,29,31-33,35-39,41H,6-7,11-12,18-19H2/b15-10+/t24-,29+,31-,32+,33-/m0/s1 |
| Smiles | C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H](CCC2=CC(=C(C=C2)O)O)CC(=O)CCC3=CC(=C(C=C3)O)O)OC(=O)/C=C/C4=CC=CC=C4)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alnus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients