[(1S,4S,5R,6S,9R,10R,11R,12R,14R)-4,6-diacetyloxy-11-(acetyloxymethyl)-5-hydroxy-3,11,14-trimethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoate
PubChem CID: 44566861
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL455034 |
|---|---|
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,4S,5R,6S,9R,10R,11R,12R,14R)-4,6-diacetyloxy-11-(acetyloxymethyl)-5-hydroxy-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 | 8.3 |
| Molecular Formula | C41H62O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OVFTUVNTXYNAAN-HVEFPQJESA-N |
| Fcsp3 | 0.7804878048780488 |
| Logs | -4.59 |
| Rotatable Bond Count | 23.0 |
| Logd | 4.875 |
| Compound Name | [(1S,4S,5R,6S,9R,10R,11R,12R,14R)-4,6-diacetyloxy-11-(acetyloxymethyl)-5-hydroxy-3,11,14-trimethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 714.434 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 714.434 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 714.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.9773094 |
| Inchi | InChI=1S/C41H62O10/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34(45)51-33-23-31-35-32(39(35,7)25-48-28(4)42)22-27(3)40(36(31)46)24-26(2)37(49-29(5)43)41(40,47)38(33)50-30(6)44/h23-24,27,31-32,35,37-38,47H,8-22,25H2,1-7H3/t27-,31+,32-,35+,37+,38-,39-,40+,41-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)OC1=C[C@H]2[C@H]3[C@H]([C@@]3(C)COC(=O)C)C[C@H]([C@]4(C2=O)C=C([C@@H]([C@]4([C@@H]1OC(=O)C)O)OC(=O)C)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