17-Hydroxyingenol 20-hexadecanoate
PubChem CID: 44566857
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| Compound Synonyms | CHEMBL510897, 17-hydroxyingenol 20-hexadecanoate |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,4S,5R,6S,9R,10R,11R,12R,14R)-4,5,6-trihydroxy-11-(hydroxymethyl)-3,11,14-trimethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C35H56O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UXQDGBDQIPYMBA-MPPASJILSA-N |
| Fcsp3 | 0.8285714285714286 |
| Logs | -3.673 |
| Rotatable Bond Count | 17.0 |
| Logd | 4.779 |
| Compound Name | 17-Hydroxyingenol 20-hexadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 588.403 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 588.403 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 588.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.507821200000002 |
| Inchi | InChI=1S/C35H56O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(37)42-27-20-25-29-26(33(29,4)22-36)19-24(3)34(31(25)39)21-23(2)30(38)35(34,41)32(27)40/h20-21,24-26,29-30,32,36,38,40-41H,5-19,22H2,1-4H3/t24-,25+,26-,29+,30+,32-,33-,34+,35-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)OC1=C[C@H]2[C@H]3[C@H]([C@@]3(C)CO)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 Quinquecostata (Plant) Rel Props:Source_db:cmaup_ingredients