[(1R,2S,6R,10S,11R,13S,15R)-13-hexanoyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl decanoate
PubChem CID: 24813124
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL453192 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2S,6R,10S,11R,13S,15R)-13-hexanoyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl decanoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.3 |
| Molecular Formula | C36H56O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RCBCHVUEAABFOB-MWGWEWCESA-N |
| Fcsp3 | 0.8055555555555556 |
| Logs | -5.433 |
| Rotatable Bond Count | 17.0 |
| Logd | 4.985 |
| Compound Name | [(1R,2S,6R,10S,11R,13S,15R)-13-hexanoyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl decanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 600.403 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.403 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 600.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.023289400000003 |
| Inchi | InChI=1S/C36H56O7/c1-7-9-11-12-13-14-16-17-29(37)42-23-26-20-27-31-33(5,6)35(31,43-30(38)18-15-10-8-2)21-25(4)36(27,41)28-19-24(3)32(39)34(28,40)22-26/h19-20,25,27-28,31,40-41H,7-18,21-23H2,1-6H3/t25-,27+,28-,31-,34-,35+,36-/m1/s1 |
| Smiles | CCCCCCCCCC(=O)OCC1=C[C@H]2[C@H]3[C@](C3(C)C)(C[C@H]([C@@]2([C@@H]4C=C(C(=O)[C@]4(C1)O)C)O)C)OC(=O)CCCCC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Cornigera (Plant) Rel Props:Source_db:cmaup_ingredients