Macrophylloside D
PubChem CID: 10745406
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Macrophylloside D, 179457-69-3, ((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) 7-methoxy-2,2-dimethylchromene-6-carboxylate, (2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-((((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)methyl)oxan-2-yl 7-methoxy-2,2-dimethyl-2H-chromene-6-carboxylic acid, (2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl 7-methoxy-2,2-dimethyl-2H-chromene-6-carboxylic acid, [(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] 7-methoxy-2,2-dimethylchromene-6-carboxylate, AKOS040763554, FS-8229 |
|---|---|
| Topological Polar Surface Area | 214.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 868.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(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] 7-methoxy-2,2-dimethylchromene-6-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Molecular Formula | C25H34O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BKABLXWGRDWHDB-GWOWOUNZSA-N |
| Fcsp3 | 0.64 |
| Logs | -2.478 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.033 |
| Compound Name | Macrophylloside D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 558.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.195 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 558.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.874450753846156 |
| Inchi | InChI=1S/C25H34O14/c1-25(2)5-4-10-6-11(13(34-3)7-12(10)39-25)22(33)38-24-21(32)19(30)17(28)15(37-24)9-35-23-20(31)18(29)16(27)14(8-26)36-23/h4-7,14-21,23-24,26-32H,8-9H2,1-3H3/t14-,15-,16-,17-,18+,19+,20-,21-,23-,24+/m1/s1 |
| Smiles | CC1(C=CC2=CC(=C(C=C2O1)OC)C(=O)O[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 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients