Annomuricin B
PubChem CID: 44575650
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| Compound Synonyms | Annomuricin B, CHEMBL504409 |
|---|---|
| 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;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S)-2-methyl-4-[(2R,8R,9S,13R)-2,8,9,13-tetrahydroxy-13-[(2R,5R)-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 | LPDLLEWSLYZCOC-OWCUFXHZSA-N |
| Fcsp3 | 0.9142857142857144 |
| Logs | -5.113 |
| Rotatable Bond Count | 26.0 |
| Logd | 4.365 |
| Compound Name | Annomuricin B |
| 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/c1-3-4-5-6-7-8-9-10-11-14-19-31(39)33-22-23-34(43-33)32(40)21-16-20-30(38)29(37)18-15-12-13-17-28(36)25-27-24-26(2)42-35(27)41/h24,26,28-34,36-40H,3-23,25H2,1-2H3/t26-,28+,29+,30-,31-,32+,33+,34+/m0/s1 |
| Smiles | CCCCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CCC[C@@H]([C@@H](CCCCC[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;npass_chem_all