Cis-Corossolone
PubChem CID: 11093061
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| Compound Synonyms | Cis-Corossolone, CHEMBL108962, (2S)-4-[(13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2-methyl-2H-furan-5-one |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 734.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S)-4-[(13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2-methyl-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 9.4 |
| Molecular Formula | C35H62O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RVFWPTBBKKTQCR-JMMDVVQWSA-N |
| Fcsp3 | 0.8857142857142857 |
| Logs | -4.864 |
| Rotatable Bond Count | 26.0 |
| Logd | 5.13 |
| Compound Name | Cis-Corossolone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 578.455 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 578.455 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 578.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.660225000000003 |
| Inchi | InChI=1S/C35H62O6/c1-3-4-5-6-7-8-9-10-14-17-23-31(37)33-25-26-34(41-33)32(38)24-19-18-22-30(36)21-16-13-11-12-15-20-29-27-28(2)40-35(29)39/h27-28,31-34,37-38H,3-26H2,1-2H3/t28-,31+,32-,33+,34-/m0/s1 |
| Smiles | CCCCCCCCCCCC[C@H]([C@H]1CC[C@H](O1)[C@H](CCCCC(=O)CCCCCCCC2=C[C@@H](OC2=O)C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Source_db:cmaup_ingredients