Genameside C
PubChem CID: 11692460
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Genameside C, methyl (1S,4aS,7aS)-1-((2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta(c)pyran-4-carboxylate, methyl (1S,4aS,7aS)-1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate, CHEMBL2311862, 872422-69-0 |
|---|---|
| Topological Polar Surface Area | 234.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 894.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | methyl (1S,4aS,7aS)-1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -4.5 |
| Molecular Formula | C23H34O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JRYVBZDSFXDJAN-NWTASXAMSA-N |
| Fcsp3 | 0.782608695652174 |
| Logs | -0.931 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.709 |
| Compound Name | Genameside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.19 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.19 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 550.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.1695379999999982 |
| Inchi | InChI=1S/C23H34O15/c1-33-20(32)10-7-34-21(13-8(4-24)2-3-9(10)13)38-23-18(31)16(29)19(12(6-26)36-23)37-22-17(30)15(28)14(27)11(5-25)35-22/h2,7,9,11-19,21-31H,3-6H2,1H3/t9-,11-,12-,13-,14-,15+,16-,17-,18-,19-,21+,22+,23+/m1/s1 |
| Smiles | COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Genipa Americana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all