(5R)-5-hydroxy-5-methyl-3-[(2R,8R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]furan-2-one
PubChem CID: 162996412
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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 | 773.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (5R)-5-hydroxy-5-methyl-3-[(2R,8R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]furan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.7 |
| Molecular Formula | C35H64O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XMQFCBWDPMJOOL-BWOFKLHASA-N |
| Fcsp3 | 0.9142857142857144 |
| Logs | -6.045 |
| Rotatable Bond Count | 26.0 |
| Logd | 3.977 |
| Compound Name | (5R)-5-hydroxy-5-methyl-3-[(2R,8R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]furan-2-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 | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.743411800000005 |
| Inchi | InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-15-21-30(38)32-23-24-33(42-32)31(39)22-17-16-19-28(36)18-13-12-14-20-29(37)25-27-26-35(2,41)43-34(27)40/h26,28-33,36-39,41H,3-25H2,1-2H3/t28-,29-,30-,31-,32-,33-,35-/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)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