[(1R,2S,6R,10S,11R,13S,15R)-13-acetyloxy-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: 24813122
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL506995 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2S,6R,10S,11R,13S,15R)-13-acetyloxy-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 | 5.4 |
| Molecular Formula | C32H48O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HISKSQNGCRXRPV-AIPLTYTCSA-N |
| Fcsp3 | 0.78125 |
| Logs | -4.99 |
| Rotatable Bond Count | 13.0 |
| Logd | 4.308 |
| Compound Name | [(1R,2S,6R,10S,11R,13S,15R)-13-acetyloxy-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 | 544.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.34 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 544.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.736119800000003 |
| Inchi | InChI=1S/C32H48O7/c1-7-8-9-10-11-12-13-14-26(34)38-19-23-16-24-27-29(5,6)31(27,39-22(4)33)17-21(3)32(24,37)25-15-20(2)28(35)30(25,36)18-23/h15-16,21,24-25,27,36-37H,7-14,17-19H2,1-6H3/t21-,24+,25-,27-,30-,31+,32-/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)C |
| 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