Gymnoside IX
PubChem CID: 11651021
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| Compound Synonyms | Gymnoside IX, HY-N12251, CS-0896219 |
|---|---|
| Topological Polar Surface Area | 363.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 75.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1820.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Is Pains | False |
| Molecular Formula | C51H64O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VGDRWWNKEHJEQB-CDMCBZOZSA-N |
| Fcsp3 | 0.5294117647058824 |
| Rotatable Bond Count | 26.0 |
| Compound Name | Gymnoside IX |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1060.38 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1060.38 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1061.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.251803800000003 |
| Inchi | InChI=1S/C51H64O24/c1-26(2)19-51(50(65)68-24-30-11-16-32(17-12-30)70-48-44(63)41(60)39(58)34(22-53)72-48,20-37(56)67-23-29-9-14-31(15-10-29)69-47-43(62)40(59)38(57)33(21-52)71-47)75-49-45(64)42(61)46(35(73-49)25-66-27(3)54)74-36(55)18-13-28-7-5-4-6-8-28/h4-18,26,33-35,38-49,52-53,57-64H,19-25H2,1-3H3/b18-13+/t33-,34-,35-,38-,39-,40+,41+,42-,43-,44-,45-,46-,47-,48-,49+,51-/m1/s1 |
| Smiles | CC(C)C[C@@](CC(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C(=O)OCC3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)OC(=O)/C=C/C6=CC=CC=C6)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bletilla Striata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gymnadenia Conopsea (Plant) Rel Props:Source_db:cmaup_ingredients