Euphorbialoid H
PubChem CID: 70696307
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| Compound Synonyms | euphorbialoid H, ((1S,2R,3R,4S,5S,7R,8S,9R,10R,11S,12S,14R,15R)-2,7,12-triacetyloxy-15-benzoyloxy-5,9,12-trimethyl-16-oxo-4-propanoyloxy-18-oxapentacyclo(7.7.2.01,10.03,7.011,14)octadecan-8-yl) pyridine-3-carboxylate, [(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S,12S,14R,15R)-2,7,12-triacetyloxy-15-benzoyloxy-5,9,12-trimethyl-16-oxo-4-propanoyloxy-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-8-yl] pyridine-3-carboxylate, CHEMBL2030586 |
|---|---|
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S,12S,14R,15R)-2,7,12-triacetyloxy-15-benzoyloxy-5,9,12-trimethyl-16-oxo-4-propanoyloxy-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-8-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C42H47NO14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CSJGVZPZLCLVJD-NYVRTVPUSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -4.211 |
| Rotatable Bond Count | 15.0 |
| Logd | 2.175 |
| Compound Name | Euphorbialoid H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 789.3 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 789.3 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 789.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.2967416736842114 |
| Inchi | InChI=1S/C42H47NO14/c1-8-28(47)53-31-21(2)17-42(57-24(5)46)30(31)35(52-22(3)44)41-20-51-40(7,38(42)55-37(50)26-15-12-16-43-19-26)33(41)29-27(18-39(29,6)56-23(4)45)32(34(41)48)54-36(49)25-13-10-9-11-14-25/h9-16,19,21,27,29-33,35,38H,8,17-18,20H2,1-7H3/t21-,27+,29-,30+,31-,32+,33-,35+,38-,39-,40+,41-,42+/m0/s1 |
| Smiles | CCC(=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](C[C@]5(C)OC(=O)C)[C@H](C4=O)OC(=O)C6=CC=CC=C6)([C@@H]2OC(=O)C7=CN=CC=C7)C)OC(=O)C)OC(=O)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Prolifera (Plant) Rel Props:Source_db:cmaup_ingredients