(3R)-5-[[(1S,4aR,5R,6S,8S,8aR)-8-hydroxy-4,8a-dimethyl-6-propan-2-yl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
PubChem CID: 155549739
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| Compound Synonyms | CHEMBL4539955 |
|---|---|
| Topological Polar Surface Area | 203.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 922.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (3R)-5-[[(1S,4aR,5R,6S,8S,8aR)-8-hydroxy-4,8a-dimethyl-6-propan-2-yl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C27H44O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NJHHTCSQZMEROU-ZTWASVBMSA-N |
| Fcsp3 | 0.8518518518518519 |
| Logs | -2.523 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.292 |
| Compound Name | (3R)-5-[[(1S,4aR,5R,6S,8S,8aR)-8-hydroxy-4,8a-dimethyl-6-propan-2-yl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 560.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.283 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 560.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.391349400000003 |
| Inchi | InChI=1S/C27H44O12/c1-12(2)14-8-16(29)27(5)17(38-19(32)10-26(4,36)9-18(30)31)7-6-13(3)20(27)24(14)39-25-23(35)22(34)21(33)15(11-28)37-25/h6,12,14-17,20-25,28-29,33-36H,7-11H2,1-5H3,(H,30,31)/t14-,15+,16-,17-,20-,21+,22-,23+,24+,25-,26+,27+/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)OC(=O)C[C@@](C)(CC(=O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ambrosia Artemisiifolia (Plant) Rel Props:Source_db:cmaup_ingredients