Euphorbialoid D
PubChem CID: 60168064
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| Compound Synonyms | euphorbialoid D, ((1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-2-benzoyloxy-4-butanoyloxy-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-1-tetracyclo(8.5.0.03,7.011,13)pentadecanyl)methyl pyridine-3-carboxylate, [(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-2-benzoyloxy-4-butanoyloxy-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-1-tetracyclo[8.5.0.03,7.011,13]pentadecanyl]methyl pyridine-3-carboxylate, CHEMBL2030582 |
|---|---|
| Topological Polar Surface Area | 182.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-2-benzoyloxy-4-butanoyloxy-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-1-tetracyclo[8.5.0.03,7.011,13]pentadecanyl]methyl pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C41H49NO12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZBBKIZHIJNBDOS-HUCZTCEXSA-N |
| Fcsp3 | 0.5853658536585366 |
| Logs | -4.272 |
| Rotatable Bond Count | 15.0 |
| Logd | 3.577 |
| Compound Name | Euphorbialoid D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 747.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 747.325 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 747.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.9018400444444445 |
| Inchi | InChI=1S/C41H49NO12/c1-8-13-29(45)52-32-22(2)19-41(49)31(32)34(53-36(47)25-14-10-9-11-15-25)40(21-50-35(46)26-16-12-17-42-20-26)28(51-23(3)43)18-27-30(38(27,5)6)33(40)39(7,37(41)48)54-24(4)44/h9-12,14-17,20,22,27-28,30-34,49H,8,13,18-19,21H2,1-7H3/t22-,27-,28+,30-,31+,32-,33-,34+,39-,40+,41+/m0/s1 |
| Smiles | CCCC(=O)O[C@H]1[C@H](C[C@]2([C@H]1[C@H]([C@@]3([C@@H](C[C@H]4[C@@H]([C@H]3[C@](C2=O)(C)OC(=O)C)C4(C)C)OC(=O)C)COC(=O)C5=CN=CC=C5)OC(=O)C6=CC=CC=C6)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