Euphorbialoid B
PubChem CID: 60168053
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| Compound Synonyms | euphorbialoid B, ((1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-4,15-diacetyloxy-2-benzoyloxy-7,9-dihydroxy-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)-4,15-diacetyloxy-2-benzoyloxy-7,9-dihydroxy-5,9,12,12-tetramethyl-8-oxo-1-tetracyclo[8.5.0.03,7.011,13]pentadecanyl]methyl pyridine-3-carboxylate, CHEMBL2030580 |
|---|---|
| Topological Polar Surface Area | 176.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-4,15-diacetyloxy-2-benzoyloxy-7,9-dihydroxy-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 | 3.8 |
| Molecular Formula | C37H43NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZBRDJTDBVDPIHK-JHMQMCJESA-N |
| Fcsp3 | 0.5675675675675675 |
| Logs | -4.083 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.005 |
| Compound Name | Euphorbialoid B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 677.284 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 677.284 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 677.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.86605588979592 |
| Inchi | InChI=1S/C37H43NO11/c1-19-16-37(45)27(28(19)48-21(3)40)30(49-32(42)22-11-8-7-9-12-22)36(18-46-31(41)23-13-10-14-38-17-23)25(47-20(2)39)15-24-26(34(24,4)5)29(36)35(6,44)33(37)43/h7-14,17,19,24-30,44-45H,15-16,18H2,1-6H3/t19-,24-,25+,26-,27+,28-,29-,30+,35-,36+,37+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[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 |
| 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