[(2R,3S,4R,5R,6R)-6-[[(1R,2S,6R,10S,11R,13S,15R)-13-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate
PubChem CID: 132606902
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| Compound Synonyms | CHEMBL4127382 |
|---|---|
| Topological Polar Surface Area | 250.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1450.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(2R,3S,4R,5R,6R)-6-[[(1R,2S,6R,10S,11R,13S,15R)-13-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C35H44O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BJXSLERMKWFNIL-WNPQVTEMSA-N |
| Fcsp3 | 0.6285714285714286 |
| Logs | -2.524 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.663 |
| Compound Name | [(2R,3S,4R,5R,6R)-6-[[(1R,2S,6R,10S,11R,13S,15R)-13-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 704.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 704.268 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 704.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.533976400000003 |
| Inchi | InChI=1S/C35H44O15/c1-14-6-23-33(45,29(14)43)11-17(7-19-28-32(4,5)34(28,50-16(3)37)10-15(2)35(19,23)46)13-47-31-26(42)25(41)27(22(12-36)48-31)49-30(44)18-8-20(38)24(40)21(39)9-18/h6-9,15,19,22-23,25-28,31,36,38-42,45-46H,10-13H2,1-5H3/t15-,19+,22-,23-,25-,26-,27-,28-,31-,33-,34+,35-/m1/s1 |
| Smiles | C[C@@H]1C[C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)O)C)O)OC(=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Fischeriana (Plant) Rel Props:Source_db:cmaup_ingredients