[(1S,4S,5R,6R,9S,10R,11R,12S,14R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-12-octanoyloxy-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate
PubChem CID: 24827332
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| Topological Polar Surface Area | 151.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,4S,5R,6R,9S,10R,11R,12S,14R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-12-octanoyloxy-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C35H46O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WUTJYIDPGJPHSV-AXQMIHOSSA-N |
| Fcsp3 | 0.6285714285714286 |
| Logs | -4.148 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.299 |
| Compound Name | [(1S,4S,5R,6R,9S,10R,11R,12S,14R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-12-octanoyloxy-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.314 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 610.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.106021890909093 |
| Inchi | InChI=1S/C35H46O9/c1-5-6-7-8-12-15-26(37)44-34-18-22(3)33-17-21(2)28(38)35(33,42)29(39)24(19-36)16-25(30(33)40)27(34)32(34,4)20-43-31(41)23-13-10-9-11-14-23/h9-11,13-14,16-17,22,25,27-29,36,38-39,42H,5-8,12,15,18-20H2,1-4H3/t22-,25+,27-,28+,29-,32+,33+,34+,35-/m1/s1 |
| Smiles | CCCCCCCC(=O)O[C@@]12C[C@H]([C@]34C=C([C@@H]([C@]3([C@@H](C(=C[C@@H]([C@@H]1[C@]2(C)COC(=O)C5=CC=CC=C5)C4=O)CO)O)O)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients