Euphorbialoid G
PubChem CID: 70681568
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| Compound Synonyms | euphorbialoid G, ((1S,2R,3R,4S,5S,7R,8R,9R,10R,11S,12S,14R,15R)-2,8,12-triacetyloxy-7-hydroxy-5,9,12-trimethyl-16-oxo-4-propanoyloxy-18-oxapentacyclo(7.7.2.01,10.03,7.011,14)octadecan-15-yl) pyridine-3-carboxylate, [(1S,2R,3R,4S,5S,7R,8R,9R,10R,11S,12S,14R,15R)-2,8,12-triacetyloxy-7-hydroxy-5,9,12-trimethyl-16-oxo-4-propanoyloxy-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-15-yl] pyridine-3-carboxylate, CHEMBL2030585 |
|---|---|
| Topological Polar Surface Area | 191.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,2R,3R,4S,5S,7R,8R,9R,10R,11S,12S,14R,15R)-2,8,12-triacetyloxy-7-hydroxy-5,9,12-trimethyl-16-oxo-4-propanoyloxy-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-15-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C35H43NO13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YAXJAINVCZAYMP-YFJLUURQSA-N |
| Fcsp3 | 0.6857142857142857 |
| Logs | -4.464 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.494 |
| Compound Name | Euphorbialoid G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 685.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 685.273 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 685.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.372894844897959 |
| Inchi | InChI=1S/C35H43NO13/c1-8-22(40)47-25-16(2)12-35(43)24(25)29(45-17(3)37)34-15-44-33(7,31(35)46-18(4)38)27(34)23-21(13-32(23,6)49-19(5)39)26(28(34)41)48-30(42)20-10-9-11-36-14-20/h9-11,14,16,21,23-27,29,31,43H,8,12-13,15H2,1-7H3/t16-,21+,23-,24+,25-,26+,27-,29+,31-,32-,33+,34-,35+/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=CN=CC=C6)([C@@H]2OC(=O)C)C)OC(=O)C)O)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