(2S)-2-methyl-4-[(2S,5R,11S,13S)-2,5,11,13-tetrahydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
PubChem CID: 162964377
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| Topological Polar Surface Area | 137.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 758.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S)-2-methyl-4-[(2S,5R,11S,13S)-2,5,11,13-tetrahydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.4 |
| Molecular Formula | C35H64O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BUCMIVANQORDFI-GGYGUSJJSA-N |
| Fcsp3 | 0.9142857142857144 |
| Logs | -4.791 |
| Rotatable Bond Count | 26.0 |
| Logd | 4.466 |
| Compound Name | (2S)-2-methyl-4-[(2S,5R,11S,13S)-2,5,11,13-tetrahydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 612.46 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 612.46 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 612.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.611111800000004 |
| Inchi | InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-15-18-31(39)33-21-22-34(43-33)32(40)25-29(37)17-14-12-13-16-28(36)19-20-30(38)24-27-23-26(2)42-35(27)41/h23,26,28-34,36-40H,3-22,24-25H2,1-2H3/t26-,28+,29-,30-,31-,32-,33-,34-/m0/s1 |
| Smiles | CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@H](C[C@H](CCCCC[C@H](CC[C@@H](CC2=C[C@@H](OC2=O)C)O)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