euphoportlandol B
PubChem CID: 12004408
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| Compound Synonyms | EUPHOPORTLANDOL B, CHEMBL499688, [(1S,2R,3R,4S,5S,7R,8R,9S,10S,11S,14R)-2,8,11,16-Tetraacetyloxy-1,7-dihydroxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadecanyl] benzoate |
|---|---|
| Topological Polar Surface Area | 189.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,2R,3R,4S,5S,7R,8R,9S,10S,11S,14R)-2,8,11,16-tetraacetyloxy-1,7-dihydroxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadecanyl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C35H44O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BZLGMRUWTOKQOO-JOXKBMTQSA-N |
| Fcsp3 | 0.6571428571428571 |
| Logs | -4.117 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.655 |
| Compound Name | euphoportlandol B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 672.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 672.278 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 672.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.939788800000003 |
| Inchi | InChI=1S/C35H44O13/c1-16-14-34(42)24(25(16)48-29(41)21-12-10-9-11-13-21)28(45-18(3)37)35(43)15-22-23(27(44-17(2)36)32(6,7)26(22)40)33(8,30(34)46-19(4)38)31(35)47-20(5)39/h9-13,16,22-25,27-28,30-31,42-43H,14-15H2,1-8H3/t16-,22+,23+,24+,25-,27-,28+,30+,31?,33-,34+,35-/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@H]([C@]4(C[C@@H]5[C@H]([C@@H](C(C5=O)(C)C)OC(=O)C)[C@@]([C@H]2OC(=O)C)(C4OC(=O)C)C)O)OC(=O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Portlandica (Plant) Rel Props:Source_db:cmaup_ingredients