[(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] tetradecanoate
PubChem CID: 155569444
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4593508 |
|---|---|
| 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-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] tetradecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C34H54O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CDGFXPNDSGAZPR-KGFNYPQZSA-N |
| Fcsp3 | 0.8235294117647058 |
| Logs | -4.499 |
| Rotatable Bond Count | 15.0 |
| Logd | 5.03 |
| 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] 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 | -6.396960000000002 |
| Inchi | InChI=1S/C34H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-27(36)40-31-24(21-35)19-25-28-26(32(28,4)5)18-23(3)33(30(25)38)20-22(2)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@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