Cis-Annonacin Formal
PubChem CID: 44584240
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| Compound Synonyms | cis-annonacin formal, (2S)-4-((2R,8R)-11-((1S,2R,6S,7S)-6-dodecyl-3,5,10-trioxabicyclo(5.2.1)decan-2-yl)-2,8-dihydroxyundecyl)-2-methyl-2H-furan-5-one, (2S)-4-((2R,8R)-11-((1S,2S,6R,7S)-2-dodecyl-3,5,10-trioxabicyclo(5.2.1)decan-6-yl)-2,8-dihydroxyundecyl)-2-methyl-2H-furan-5-one, (2S)-4-[(2R,8R)-11-[(1S,2R,6S,7S)-6-dodecyl-3,5,10-trioxabicyclo[5.2.1]decan-2-yl]-2,8-dihydroxyundecyl]-2-methyl-2H-furan-5-one, (2S)-4-[(2R,8R)-11-[(1S,2S,6R,7S)-2-dodecyl-3,5,10-trioxabicyclo[5.2.1]decan-6-yl]-2,8-dihydroxyundecyl]-2-methyl-2H-furan-5-one, CHEMBL449783 |
|---|---|
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 756.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S)-4-[(2R,8R)-11-[(1S,2R,6S,7S)-6-dodecyl-3,5,10-trioxabicyclo[5.2.1]decan-2-yl]-2,8-dihydroxyundecyl]-2-methyl-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 9.0 |
| Molecular Formula | C35H62O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CVTBDMFBFBIITE-RLWOUWICSA-N |
| Fcsp3 | 0.9142857142857144 |
| Logs | -6.797 |
| Rotatable Bond Count | 23.0 |
| Logd | 4.979 |
| Compound Name | Cis-Annonacin Formal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.45 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.45 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 594.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.680218800000003 |
| Inchi | InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-15-20-31-33-22-23-34(42-33)32(40-26-39-31)21-16-19-29(36)17-13-12-14-18-30(37)25-28-24-27(2)41-35(28)38/h24,27,29-34,36-37H,3-23,25-26H2,1-2H3/t27-,29+,30+,31-,32+,33-,34-/m0/s1 |
| Smiles | CCCCCCCCCCCC[C@H]1[C@@H]2CC[C@H](O2)[C@H](OCO1)CCC[C@@H](CCCCC[C@H](CC3=C[C@@H](OC3=O)C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all