(2S)-4-[(2R)-2-hydroxy-12-[(2S,5R)-5-[(1R,10R,11R)-1,10,11-trihydroxytetradecyl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one
PubChem CID: 163092673
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 726.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S)-4-[(2R)-2-hydroxy-12-[(2S,5R)-5-[(1R,10R,11R)-1,10,11-trihydroxytetradecyl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.4 |
| Molecular Formula | C35H64O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VMVVAKUSEGPLKU-HCGSSXDTSA-N |
| Fcsp3 | 0.9142857142857144 |
| Logs | -6.183 |
| Rotatable Bond Count | 26.0 |
| Logd | 4.421 |
| Compound Name | (2S)-4-[(2R)-2-hydroxy-12-[(2S,5R)-5-[(1R,10R,11R)-1,10,11-trihydroxytetradecyl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 596.465 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 596.465 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 596.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.129318000000004 |
| Inchi | InChI=1S/C35H64O7/c1-3-18-31(37)32(38)21-16-12-8-9-13-17-22-33(39)34-24-23-30(42-34)20-15-11-7-5-4-6-10-14-19-29(36)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30-,31+,32+,33+,34+/m0/s1 |
| Smiles | CCC[C@H]([C@@H](CCCCCCCC[C@H]([C@H]1CC[C@@H](O1)CCCCCCCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)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