Euphorbialoid A
PubChem CID: 60168052
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| Compound Synonyms | euphorbialoid A, ((1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-15-acetyloxy-2-benzoyloxy-7,9-dihydroxy-5,9,12,12-tetramethyl-8-oxo-4-propanoyloxy-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)-15-acetyloxy-2-benzoyloxy-7,9-dihydroxy-5,9,12,12-tetramethyl-8-oxo-4-propanoyloxy-1-tetracyclo[8.5.0.03,7.011,13]pentadecanyl]methyl pyridine-3-carboxylate, CHEMBL2030579 |
|---|---|
| Topological Polar Surface Area | 176.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-15-acetyloxy-2-benzoyloxy-7,9-dihydroxy-5,9,12,12-tetramethyl-8-oxo-4-propanoyloxy-1-tetracyclo[8.5.0.03,7.011,13]pentadecanyl]methyl pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C38H45NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YBQSFXRYGVNLMN-LCEFJOFOSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -4.329 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.491 |
| Compound Name | Euphorbialoid A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 691.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 691.299 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 691.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.179498800000002 |
| Inchi | InChI=1S/C38H45NO11/c1-7-26(41)49-29-20(2)17-38(46)28(29)31(50-33(43)22-12-9-8-10-13-22)37(19-47-32(42)23-14-11-15-39-18-23)25(48-21(3)40)16-24-27(35(24,4)5)30(37)36(6,45)34(38)44/h8-15,18,20,24-25,27-31,45-46H,7,16-17,19H2,1-6H3/t20-,24-,25+,27-,28+,29-,30-,31+,36-,37+,38+/m0/s1 |
| Smiles | CCC(=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)O)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