Euphorbiaproliferin J
PubChem CID: 56601464
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Euphorbiaproliferin J, CHEBI:69721, ((1R,2R,3R,4S,5S,7R,8R,9R,10R,11S,13S,15R)-2,7,15-triacetyloxy-4-butanoyloxy-5,9,12,12-tetramethyl-17-oxapentacyclo(7.6.2.01,10.03,7.011,13)heptadecan-8-yl) benzoate, [(1R,2R,3R,4S,5S,7R,8R,9R,10R,11S,13S,15R)-2,7,15-triacetyloxy-4-butanoyloxy-5,9,12,12-tetramethyl-17-oxapentacyclo[7.6.2.01,10.03,7.011,13]heptadecan-8-yl] benzoate, CHEMBL1927839, Q27138065 |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,2R,3R,4S,5S,7R,8R,9R,10R,11S,13S,15R)-2,7,15-triacetyloxy-4-butanoyloxy-5,9,12,12-tetramethyl-17-oxapentacyclo[7.6.2.01,10.03,7.011,13]heptadecan-8-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C37H48O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OWSWMLHRWAIDBR-FKTGJEKHSA-N |
| Fcsp3 | 0.7027027027027027 |
| Logs | -4.888 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.252 |
| Compound Name | Euphorbiaproliferin J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 668.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 668.32 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 668.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.452836000000002 |
| Inchi | InChI=1S/C37H48O11/c1-9-13-26(41)46-29-19(2)17-37(48-22(5)40)28(29)31(45-21(4)39)36-18-43-35(8,33(37)47-32(42)23-14-11-10-12-15-23)30(36)27-24(34(27,6)7)16-25(36)44-20(3)38/h10-12,14-15,19,24-25,27-31,33H,9,13,16-18H2,1-8H3/t19-,24-,25+,27-,28+,29-,30-,31+,33+,35+,36+,37+/m0/s1 |
| Smiles | CCCC(=O)O[C@H]1[C@H](C[C@]2([C@H]1[C@H]([C@@]34CO[C@]([C@@H]3[C@@H]5[C@@H](C5(C)C)C[C@H]4OC(=O)C)([C@H]2OC(=O)C6=CC=CC=C6)C)OC(=O)C)OC(=O)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Prolifera (Plant) Rel Props:Source_db:cmaup_ingredients