6'-O-acetylgeniposide
PubChem CID: 44253991
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| Compound Synonyms | 6'-O-acetylgeniposide, CHEMBL1079151 |
|---|---|
| Topological Polar Surface Area | 161.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 717.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (1S,4aS,7aS)-1-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -2.3 |
| Is Pains | False |
| Molecular Formula | C19H26O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RANJFIZSJJZWRL-BZDYRZRUSA-N |
| Fcsp3 | 0.6842105263157895 |
| Rotatable Bond Count | 8.0 |
| Compound Name | 6'-O-acetylgeniposide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.148 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 430.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 430.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.5189172000000011 |
| Inchi | InChI=1S/C19H26O11/c1-8(21)27-7-12-14(22)15(23)16(24)19(29-12)30-18-13-9(5-20)3-4-10(13)11(6-28-18)17(25)26-2/h3,6,10,12-16,18-20,22-24H,4-5,7H2,1-2H3/t10-,12-,13-,14-,15+,16-,18+,19+/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]3[C@H](CC=C3CO)C(=CO2)C(=O)OC)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients