[(1S,4S,5R,6R,9S,10R,12R,14R)-4,5-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoate
PubChem CID: 155520296
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| Compound Synonyms | CHEMBL4449018 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,4S,5R,6R,9S,10R,12R,14R)-4,5-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.6 |
| Molecular Formula | C36H58O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FERBCNQIQRZHHD-HSRZFIAZSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.584 |
| Rotatable Bond Count | 17.0 |
| Logd | 5.235 |
| Compound Name | [(1S,4S,5R,6R,9S,10R,12R,14R)-4,5-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.423 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.423 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 586.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.119294799999999 |
| Inchi | InChI=1S/C36H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(38)42-33-26(23-37)21-27-30-28(34(30,4)5)20-25(3)35(32(27)40)22-24(2)31(39)36(33,35)41/h21-22,25,27-28,30-31,33,37,39,41H,6-20,23H2,1-5H3/t25-,27+,28-,30+,31+,33-,35+,36-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)O[C@@H]1C(=C[C@H]2[C@H]3[C@H](C3(C)C)C[C@H]([C@@]4(C2=O)[C@]1([C@H](C(=C4)C)O)O)C)CO |
| 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