methyl (1S,3S,4aS,8S,8aS)-3-hydroxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate
PubChem CID: 163083243
Connections displayed (default: 10).
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| Topological Polar Surface Area | 244.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 871.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | methyl (1S,3S,4aS,8S,8aS)-3-hydroxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -3.9 |
| Molecular Formula | C23H36O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AZTLNGVNBUKZCH-JWPILNAASA-N |
| Fcsp3 | 0.8695652173913043 |
| Logs | -0.943 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.632 |
| Compound Name | methyl (1S,3S,4aS,8S,8aS)-3-hydroxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.2 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 568.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.3546550000000006 |
| Inchi | InChI=1S/C23H36O16/c1-7-13-8(3-12(25)36-7)9(20(32)33-2)5-34-21(13)39-23-19(31)17(29)15(27)11(38-23)6-35-22-18(30)16(28)14(26)10(4-24)37-22/h5,7-8,10-19,21-31H,3-4,6H2,1-2H3/t7-,8+,10+,11+,12-,13+,14+,15+,16-,17-,18+,19+,21-,22+,23-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@H](C[C@H](O1)O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)C(=O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Flacourtia Indica (Plant) Rel Props:Source_db:cmaup_ingredients