Glc(b1-2)Glc(b)-O-octanoyl
PubChem CID: 16680920
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| Compound Synonyms | CHEMBL227838 |
|---|---|
| Topological Polar Surface Area | 196.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 563.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] octanoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C20H36O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PKTOHQWFHRKNMN-SYVJZRHHSA-N |
| Fcsp3 | 0.95 |
| Logs | -1.773 |
| Rotatable Bond Count | 12.0 |
| Logd | -0.141 |
| Compound Name | Glc(b1-2)Glc(b)-O-octanoyl |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.221 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 468.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5683752000000009 |
| Inchi | InChI=1S/C20H36O12/c1-2-3-4-5-6-7-12(23)31-20-18(16(27)14(25)11(9-22)30-20)32-19-17(28)15(26)13(24)10(8-21)29-19/h10-11,13-22,24-28H,2-9H2,1H3/t10-,11-,13-,14-,15+,16+,17-,18-,19+,20+/m1/s1 |
| Smiles | CCCCCCCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morinda Citrifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all