(2S)-4-[(2R)-2-hydroxy-7-[(4R,5R)-5-[(4R)-4-hydroxy-4-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]butyl]-2,2-dimethyl-1,3-dioxolan-4-yl]heptyl]-2-methyl-2H-furan-5-one
PubChem CID: 44575651
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| Compound Synonyms | CHEMBL443867 |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 875.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S)-4-[(2R)-2-hydroxy-7-[(4R,5R)-5-[(4R)-4-hydroxy-4-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]butyl]-2,2-dimethyl-1,3-dioxolan-4-yl]heptyl]-2-methyl-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 9.0 |
| Molecular Formula | C38H68O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HCNICOLIANUASN-LUVUIASKSA-N |
| Fcsp3 | 0.9210526315789472 |
| Logs | -6.506 |
| Rotatable Bond Count | 25.0 |
| Logd | 5.002 |
| Compound Name | (2S)-4-[(2R)-2-hydroxy-7-[(4R,5R)-5-[(4R)-4-hydroxy-4-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]butyl]-2,2-dimethyl-1,3-dioxolan-4-yl]heptyl]-2-methyl-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 652.491 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 652.491 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 652.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.908314800000003 |
| Inchi | InChI=1S/C38H68O8/c1-5-6-7-8-9-10-11-12-13-16-20-31(40)33-24-25-34(44-33)32(41)21-18-23-36-35(45-38(3,4)46-36)22-17-14-15-19-30(39)27-29-26-28(2)43-37(29)42/h26,28,30-36,39-41H,5-25,27H2,1-4H3/t28-,30+,31-,32+,33+,34+,35+,36+/m0/s1 |
| Smiles | CCCCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CCC[C@@H]2[C@H](OC(O2)(C)C)CCCCC[C@H](CC3=C[C@@H](OC3=O)C)O)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