(5R)-3-[(2R,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-5-hydroxy-5-methylfuran-2-one
PubChem CID: 163083317
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 741.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (5R)-3-[(2R,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-5-hydroxy-5-methylfuran-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 9.5 |
| Molecular Formula | C35H64O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NFGDVNMPDQMDIY-FTYUIRDYSA-N |
| Fcsp3 | 0.9142857142857144 |
| Logs | -6.616 |
| Rotatable Bond Count | 26.0 |
| Logd | 4.318 |
| Compound Name | (5R)-3-[(2R,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-5-hydroxy-5-methylfuran-2-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 | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.841218000000006 |
| Inchi | InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-13-16-19-22-30(37)32-24-25-33(41-32)31(38)23-20-17-14-11-10-12-15-18-21-29(36)26-28-27-35(2,40)42-34(28)39/h27,29-33,36-38,40H,3-26H2,1-2H3/t29-,30-,31-,32-,33-,35-/m1/s1 |
| Smiles | CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCC[C@H](CC2=C[C@](OC2=O)(C)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Beilschmiedia Tsangii (Plant) Rel Props:Source_db:cmaup_ingredients