Rossicaside
PubChem CID: 13916145
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| Compound Synonyms | Rossicaside, CHEMBL459779 |
|---|---|
| Topological Polar Surface Area | 324.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2R,3R,4R,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -2.1 |
| Is Pains | True |
| Molecular Formula | C35H46O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DPXFZCPIRZCXRV-QBIRKTHWSA-N |
| Fcsp3 | 0.5714285714285714 |
| Rotatable Bond Count | 14.0 |
| Compound Name | Rossicaside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 786.258 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 786.258 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 786.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.6321991454545506 |
| Inchi | InChI=1S/C35H46O20/c1-14-30(54-35-27(46)25(44)24(43)21(12-36)51-35)26(45)28(47)34(50-14)55-32-29(48)33(49-9-8-16-3-6-18(39)20(41)11-16)52-22(13-37)31(32)53-23(42)7-4-15-2-5-17(38)19(40)10-15/h2-7,10-11,14,21-22,24-41,43-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24+,25-,26-,27+,28+,29+,30-,31+,32+,33+,34-,35-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boschniakia Rossica (Plant) Rel Props:Source_db:cmaup_ingredients