Solanigroside F
PubChem CID: 16083122
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| Compound Synonyms | SOLANIGROSIDE F, CHEMBL526905, 905914-30-9 |
|---|---|
| Topological Polar Surface Area | 434.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 84.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 37.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(1R,2S,3'S,4S,5'R,6S,7S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3'-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -2.9 |
| Is Pains | False |
| Molecular Formula | C56H92O28 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NHXQDKBXCHZJKL-FNNZHAAJSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 14.0 |
| Compound Name | Solanigroside F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1212.58 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1212.58 |
| Hydrogen Bond Acceptor Count | 28.0 |
| Molecular Weight | 1213.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 37.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.586408800000008 |
| Inchi | InChI=1S/C56H92O28/c1-20-11-33(80-51-43(70)39(66)36(63)29(14-57)76-51)56(74-18-20)21(2)34-28(84-56)13-26-24-6-5-22-12-23(7-9-54(22,3)25(24)8-10-55(26,34)4)75-50-45(72)41(68)46(32(17-60)79-50)81-53-48(83-52-44(71)40(67)37(64)30(15-58)77-52)47(38(65)31(16-59)78-53)82-49-42(69)35(62)27(61)19-73-49/h20-53,57-72H,5-19H2,1-4H3/t20-,21+,22+,23+,24-,25+,26+,27-,28+,29-,30-,31-,32-,33+,34+,35+,36-,37-,38-,39+,40+,41-,42-,43-,44-,45-,46+,47+,48-,49+,50-,51+,52+,53+,54+,55+,56+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)OC1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients