spiculoic acid A
PubChem CID: 11281264
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| Compound Synonyms | Spiculoic acid A, CHEBI:66520, (1R,3R,3aS,4S,5R,7aS)-3,4,5,7-tetraethyl-1-methyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid, (1R,3R,3aS,4S,5R,7aS)-3,4,5,7-tetraethyl-1-methyl-2-oxo-5-[(E)-2-phenylethenyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylic acid, Spiculoate a, (1R,3R,3aS,4S,5R,7aS)-3,4,5,7-tetraethyl-1-methyl-2-oxo-5-((E)-2-phenylethenyl)-1,3,3a,7a-tetrahydroindene-4-carboxylic acid, (1R,3R,3aS,4S,5R,7aS)-3,4,5,7-tetraethyl-1-methyl-2-oxo-5-((E)-2-phenylethenyl)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylic acid, (1R,3R,3aS,4S,5R,7aS)-5-((1E,3E)-3-ethenylpenta-1,3-dienyl)-3,4,5,7-tetraethyl-1-methyl-2-oxo-1,3,3a,7a-tetrahydroindene-4-carboxylic acid, (1R,3R,3aS,4S,5R,7aS)-5-[(1E,3E)-3-ethenylpenta-1,3-dienyl]-3,4,5,7-tetraethyl-1-methyl-2-oxo-1,3,3a,7a-tetrahydroindene-4-carboxylic acid, (1S,3S,3aR,4R,5S,7aR)-3,4,5,7-tetraethyl-1-methyl-2-oxo-5-((E)-2-phenylethenyl)-1,3,3a,7a-tetrahydroindene-4-carboxylic acid, (1S,3S,3aR,4R,5S,7aR)-3,4,5,7-tetraethyl-1-methyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid, Q27135127 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 714.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,3R,3aS,4S,5R,7aS)-3,4,5,7-tetraethyl-1-methyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 6.2 |
| Molecular Formula | C27H36O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ALLQJQBDLUMIQH-UOVLAWSHSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -3.457 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.022 |
| Compound Name | spiculoic acid A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.266 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.266 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 408.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.940008400000001 |
| Inchi | InChI=1S/C27H36O3/c1-6-20-17-26(8-3,16-15-19-13-11-10-12-14-19)27(9-4,25(29)30)23-21(7-2)24(28)18(5)22(20)23/h10-18,21-23H,6-9H2,1-5H3,(H,29,30)/b16-15+/t18-,21-,22+,23-,26-,27-/m1/s1 |
| Smiles | CC[C@@H]1[C@@H]2[C@@H]([C@H](C1=O)C)C(=C[C@@]([C@@]2(CC)C(=O)O)(CC)/C=C/C3=CC=CC=C3)CC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nyssa Sylvatica (Plant) Rel Props:Source_db:cmaup_ingredients