12-Deoxyphorbaldehyde-13-hexadecanoate
PubChem CID: 11671494
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 12-deoxyphorbaldehyde-13-hexadecanoate, CHEMBL3953142, CHEBI:69821, Q27138162, [(1R,2S,6R,10S,11R,13S,15R)-8-formyl-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexadecanoate |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2S,6R,10S,11R,13S,15R)-8-formyl-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 8.5 |
| Molecular Formula | C36H56O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NFTGKFBSWRGMSO-IEIRSVMLSA-N |
| Fcsp3 | 0.8055555555555556 |
| Logs | -4.956 |
| Rotatable Bond Count | 17.0 |
| Logd | 5.192 |
| Compound Name | 12-Deoxyphorbaldehyde-13-hexadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.408 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.408 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 584.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.730495600000001 |
| Inchi | InChI=1S/C36H56O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(38)42-35-22-26(3)36(41)28(31(35)33(35,4)5)21-27(24-37)23-34(40)29(36)20-25(2)32(34)39/h20-21,24,26,28-29,31,40-41H,6-19,22-23H2,1-5H3/t26-,28+,29-,31-,34-,35+,36-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)O[C@@]12C[C@H]([C@]3([C@H]([C@@H]1C2(C)C)C=C(C[C@]4([C@H]3C=C(C4=O)C)O)C=O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Fischeriana (Plant) Rel Props:Source_db:cmaup_ingredients