[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] tetradecanoate
PubChem CID: 86295613
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| Compound Synonyms | CHEMBL4435271 |
|---|---|
| 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,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] tetradecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Molecular Formula | C34H54O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KONRSXDGNUZJIJ-QXRHLGINSA-N |
| Fcsp3 | 0.8235294117647058 |
| Logs | -5.067 |
| Rotatable Bond Count | 15.0 |
| Logd | 4.803 |
| Compound Name | [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 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 | -6.743460000000001 |
| Inchi | InChI=1S/C34H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-27(36)40-31-22(2)20-33-23(3)18-26-28(32(26,4)5)25(30(33)38)19-24(21-35)29(37)34(31,33)39/h19-20,23,25-26,28-29,31,35,37,39H,6-18,21H2,1-5H3/t23-,25+,26-,28+,29-,31+,33+,34+/m1/s1 |
| Smiles | CCCCCCCCCCCCCC(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]4[C@H](C4(C)C)C[C@H]3C)CO)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carduus Acanthoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Ebracteolata (Plant) Rel Props:Source_db:cmaup_ingredients