Nonactic acid-trihomononactic acid dilactone
PubChem CID: 11177351
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| Compound Synonyms | Nonactic acid-trihomononactic acid dilactone, (1S,2S,5S,6R,7S,10R,11S,14R,16R)-2,6,11,14-tetramethyl-5-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione, (1S,2S,5S,6R,7S,10R,11S,14R,16R)-2,6,11,14-tetramethyl-5-propyl-4,13,19,20-tetraoxatricyclo(14.2.1.17,10)icosane-3,12-dione, CHEBI:226180 |
|---|---|
| Topological Polar Surface Area | 71.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 578.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2S,5S,6R,7S,10R,11S,14R,16R)-2,6,11,14-tetramethyl-5-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Is Pains | False |
| Molecular Formula | C23H38O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TUEIVMZOUQSYJA-XFHAOOBSSA-N |
| Fcsp3 | 0.9130434782608696 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Nonactic acid-trihomononactic acid dilactone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.267 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 410.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 410.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.1766162000000016 |
| Inchi | InChI=1S/C23H38O6/c1-6-7-18-14(3)19-10-11-21(28-19)16(5)22(24)26-13(2)12-17-8-9-20(27-17)15(4)23(25)29-18/h13-21H,6-12H2,1-5H3/t13-,14+,15+,16+,17-,18+,19+,20+,21-/m1/s1 |
| Smiles | CCC[C@H]1[C@@H]([C@@H]2CC[C@@H](O2)[C@@H](C(=O)O[C@@H](C[C@H]3CC[C@H](O3)[C@@H](C(=O)O1)C)C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Dasycarpum (Plant) Rel Props:Source_db:cmaup_ingredients