[(1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl tetradecanoate
PubChem CID: 86297111
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| Compound Synonyms | CHEMBL4455151 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 996.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl tetradecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C34H54O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CGRJYAVKQSSIMG-NHBJQBHHSA-N |
| Fcsp3 | 0.8235294117647058 |
| Logs | -4.152 |
| Rotatable Bond Count | 15.0 |
| Logd | 5.239 |
| Compound Name | [(1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl tetradecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 558.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.392 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 558.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.39696 |
| Inchi | InChI=1S/C34H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-27(35)40-21-24-19-25-28-26(32(28,4)5)18-23(3)33(31(25)38)20-22(2)29(36)34(33,39)30(24)37/h19-20,23,25-26,28-30,36-37,39H,6-18,21H2,1-5H3/t23-,25+,26-,28+,29+,30-,33+,34-/m1/s1 |
| Smiles | CCCCCCCCCCCCCC(=O)OCC1=C[C@H]2[C@H]3[C@H](C3(C)C)C[C@H]([C@]4(C2=O)C=C([C@@H]([C@]4([C@@H]1O)O)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Ebracteolata (Plant) Rel Props:Source_db:cmaup_ingredients