(2S)-2-methyl-4-[(2S,8R,11S)-2,8,11-trihydroxy-11-[(2R,5R,6R)-5-hydroxy-6-tetradecyloxan-2-yl]undecyl]-2H-furan-5-one
PubChem CID: 163023522
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 726.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S)-2-methyl-4-[(2S,8R,11S)-2,8,11-trihydroxy-11-[(2R,5R,6R)-5-hydroxy-6-tetradecyloxan-2-yl]undecyl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.8 |
| Molecular Formula | C35H64O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XLDSTCJDEYZOKR-SCVWPBKGSA-N |
| Fcsp3 | 0.9142857142857144 |
| Logs | -5.48 |
| Rotatable Bond Count | 25.0 |
| Logd | 4.645 |
| Compound Name | (2S)-2-methyl-4-[(2S,8R,11S)-2,8,11-trihydroxy-11-[(2R,5R,6R)-5-hydroxy-6-tetradecyloxan-2-yl]undecyl]-2H-furan-5-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 | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.422118000000003 |
| Inchi | InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-33-32(39)23-24-34(42-33)31(38)22-21-29(36)18-15-14-16-19-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30-,31-,32+,33+,34+/m0/s1 |
| Smiles | CCCCCCCCCCCCCC[C@@H]1[C@@H](CC[C@@H](O1)[C@H](CC[C@@H](CCCCC[C@@H](CC2=C[C@@H](OC2=O)C)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Goniothalamus Giganteus (Plant) Rel Props:Source_db:cmaup_ingredients