[(1R,13S,15R,17S,18S,19R)-17-methyl-3-oxo-13-propyl-19-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,14,16-trioxabicyclo[13.4.0]nonadecan-18-yl] (2R,3S)-3-hydroxy-2-methylbutanoate
PubChem CID: 163036047
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 170.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 857.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1R,13S,15R,17S,18S,19R)-17-methyl-3-oxo-13-propyl-19-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,14,16-trioxabicyclo[13.4.0]nonadecan-18-yl] (2R,3S)-3-hydroxy-2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C31H54O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MDVUKNMSVMUESC-WOVGKCMYSA-N |
| Fcsp3 | 0.935483870967742 |
| Logs | -4.65 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.459 |
| Compound Name | [(1R,13S,15R,17S,18S,19R)-17-methyl-3-oxo-13-propyl-19-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,14,16-trioxabicyclo[13.4.0]nonadecan-18-yl] (2R,3S)-3-hydroxy-2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 618.362 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 618.362 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 618.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.391118200000003 |
| Inchi | InChI=1S/C31H54O12/c1-6-14-21-15-12-10-8-7-9-11-13-16-22(33)41-28-27(43-30-25(36)24(35)23(34)19(4)38-30)26(20(5)39-31(28)40-21)42-29(37)17(2)18(3)32/h17-21,23-28,30-32,34-36H,6-16H2,1-5H3/t17-,18+,19+,20+,21+,23+,24-,25-,26+,27-,28-,30+,31+/m1/s1 |
| Smiles | CCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2O1)C)OC(=O)[C@H](C)[C@H](C)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cuscuta Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients