[(2R,8R,13R)-8,13-dihydroxy-1-[(5S)-5-hydroxy-5-methyl-2-oxofuran-3-yl]-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecan-2-yl] acetate
PubChem CID: 44559052
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| Compound Synonyms | CHEMBL500505 |
|---|---|
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 877.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2R,8R,13R)-8,13-dihydroxy-1-[(5S)-5-hydroxy-5-methyl-2-oxofuran-3-yl]-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecan-2-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 8.2 |
| Molecular Formula | C37H66O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MULMKVZTRRCCJX-VFHXHHDVSA-N |
| Fcsp3 | 0.8918918918918919 |
| Logs | -4.904 |
| Rotatable Bond Count | 28.0 |
| Logd | 3.531 |
| Compound Name | [(2R,8R,13R)-8,13-dihydroxy-1-[(5S)-5-hydroxy-5-methyl-2-oxofuran-3-yl]-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecan-2-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 654.471 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 654.471 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 654.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.231141200000006 |
| Inchi | InChI=1S/C37H66O9/c1-4-5-6-7-8-9-10-11-12-16-22-32(40)34-24-25-35(45-34)33(41)23-18-17-20-30(39)19-14-13-15-21-31(44-28(2)38)26-29-27-37(3,43)46-36(29)42/h27,30-35,39-41,43H,4-26H2,1-3H3/t30-,31-,32-,33-,34-,35-,37+/m1/s1 |
| Smiles | CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC[C@@H](CCCCC[C@H](CC2=C[C@@](OC2=O)(C)O)OC(=O)C)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Beilschmiedia Tsangii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all