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)-7,8-dihydroxy-1-(4-hydroxyphenyl)-1,2-dihydronaphthalene-2,3-dicarboxylate
PubChem CID: 90676279
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| Compound Synonyms | CHEMBL3262193 |
|---|---|
| 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)-7,8-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 | PBOGBMJSCDSAMC-UTRKWGRPSA-N |
| Fcsp3 | 0.56 |
| Logs | -2.142 |
| Rotatable Bond Count | 19.0 |
| Logd | -0.62 |
| 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)-7,8-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 | -4.961386435616444 |
| Inchi | InChI=1S/C50H62O23/c51-18-31-39(60)41(62)43(64)47(72-31)68-13-11-49(22-53)9-7-24(15-33(49)57)20-70-45(66)29-17-27-3-6-30(56)38(59)36(27)35(26-1-4-28(55)5-2-26)37(29)46(67)71-21-25-8-10-50(23-54,34(58)16-25)12-14-69-48-44(65)42(63)40(61)32(19-52)73-48/h1-6,11-14,17,22-25,31-35,37,39-44,47-48,51-52,55-65H,7-10,15-16,18-21H2/b13-11-,14-12-/t24-,25-,31+,32+,33-,34-,35+,37+,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=C(C=CC(=C3O)O)C=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)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