(2R,3R,4S,5S,6R)-2-[[(1R,2S,4S,4aR,5S,8aR)-4-hydroxy-4a,8-dimethyl-2-propan-2-yl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 155530840
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| Compound Synonyms | CHEMBL4464892 |
|---|---|
| Topological Polar Surface Area | 199.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 839.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(1R,2S,4S,4aR,5S,8aR)-4-hydroxy-4a,8-dimethyl-2-propan-2-yl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.5 |
| Molecular Formula | C26H44O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CFECODVWTUHZDB-WBRLFVOSSA-N |
| Fcsp3 | 0.9230769230769232 |
| Logs | -2.618 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.448 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[[(1R,2S,4S,4aR,5S,8aR)-4-hydroxy-4a,8-dimethyl-2-propan-2-yl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 548.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 548.283 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 548.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.887881200000002 |
| Inchi | InChI=1S/C26H44O12/c1-10(2)12-7-15(29)26(4)16(37-24-21(33)18(30)13(28)9-35-24)6-5-11(3)17(26)23(12)38-25-22(34)20(32)19(31)14(8-27)36-25/h5,10,12-25,27-34H,6-9H2,1-4H3/t12-,13+,14+,15-,16-,17-,18-,19+,20-,21+,22+,23+,24-,25-,26+/m0/s1 |
| Smiles | CC1=CC[C@@H]([C@@]2([C@@H]1[C@@H]([C@@H](C[C@@H]2O)C(C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ambrosia Artemisiifolia (Plant) Rel Props:Source_db:cmaup_ingredients