[(1S,4S,5S,6R,9S,10R,12S,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-12-octanoyloxy-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate
PubChem CID: 24827677
Connections displayed (default: 10).
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| Topological Polar Surface Area | 130.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,4S,5S,6R,9S,10R,12S,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-12-octanoyloxy-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C35H46O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SJTLTQOXTPVUHS-XUMIGGNASA-N |
| Fcsp3 | 0.6285714285714286 |
| Logs | -4.377 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.936 |
| Compound Name | [(1S,4S,5S,6R,9S,10R,12S,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-12-octanoyloxy-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.319 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 594.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.843774813953489 |
| Inchi | InChI=1S/C35H46O8/c1-6-7-8-9-13-16-26(37)43-34-19-22(3)33-18-21(2)30(42-31(40)23-14-11-10-12-15-23)35(33,41)28(38)24(20-36)17-25(29(33)39)27(34)32(34,4)5/h10-12,14-15,17-18,22,25,27-28,30,36,38,41H,6-9,13,16,19-20H2,1-5H3/t22-,25+,27-,28-,30+,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]1C2(C)C)C4=O)CO)O)O)OC(=O)C5=CC=CC=C5)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