bis[[(1S,3S,4S)-4-formyl-3-hydroxy-4-[(Z)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethenyl]cyclohexyl]methyl] (1R,2S)-6,7-dihydroxy-1-(4-hydroxyphenyl)-1,2-dihydronaphthalene-2,3-dicarboxylate
PubChem CID: 90676278
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| Compound Synonyms | CHEMBL3262192 |
|---|---|
| Topological Polar Surface Area | 387.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 73.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1960.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | bis[[(1S,3S,4S)-4-formyl-3-hydroxy-4-[(Z)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethenyl]cyclohexyl]methyl] (1R,2S)-6,7-dihydroxy-1-(4-hydroxyphenyl)-1,2-dihydronaphthalene-2,3-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C50H62O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WJXUWXFVYVROPE-FEXGQHPCSA-N |
| Fcsp3 | 0.56 |
| Logs | -2.246 |
| Rotatable Bond Count | 19.0 |
| Logd | -0.575 |
| Compound Name | bis[[(1S,3S,4S)-4-formyl-3-hydroxy-4-[(Z)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethenyl]cyclohexyl]methyl] (1R,2S)-6,7-dihydroxy-1-(4-hydroxyphenyl)-1,2-dihydronaphthalene-2,3-dicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1030.37 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1030.37 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1031.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.9613864356164425 |
| Inchi | InChI=1S/C50H62O23/c51-18-33-39(60)41(62)43(64)47(72-33)68-11-9-49(22-53)7-5-24(13-35(49)58)20-70-45(66)30-15-27-16-31(56)32(57)17-29(27)37(26-1-3-28(55)4-2-26)38(30)46(67)71-21-25-6-8-50(23-54,36(59)14-25)10-12-69-48-44(65)42(63)40(61)34(19-52)73-48/h1-4,9-12,15-17,22-25,33-44,47-48,51-52,55-65H,5-8,13-14,18-21H2/b11-9-,12-10-/t24-,25-,33+,34+,35-,36-,37+,38+,39+,40+,41-,42-,43+,44+,47+,48+,49+,50+/m0/s1 |
| Smiles | C1C[C@@]([C@H](C[C@H]1COC(=O)[C@H]2[C@@H](C3=CC(=C(C=C3C=C2C(=O)OC[C@H]4CC[C@@]([C@H](C4)O)(/C=C\O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=O)O)O)C6=CC=C(C=C6)O)O)(/C=C\O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C=O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cananga Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all