[(1S,2R,4R,6S,7S,8R,9R,12R)-9-benzoyloxy-2,4,12-trihydroxy-2,6,14,14-tetramethyl-10-methylidene-3,13-dioxo-7-tricyclo[10.3.0.04,8]pentadecanyl] benzoate
PubChem CID: 134153612
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| Compound Synonyms | CHEMBL3970277 |
|---|---|
| Topological Polar Surface Area | 147.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,4R,6S,7S,8R,9R,12R)-9-benzoyloxy-2,4,12-trihydroxy-2,6,14,14-tetramethyl-10-methylidene-3,13-dioxo-7-tricyclo[10.3.0.04,8]pentadecanyl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C34H38O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RKONBTKUSHYAQQ-KJBHLHSASA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -4.878 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.992 |
| Compound Name | [(1S,2R,4R,6S,7S,8R,9R,12R)-9-benzoyloxy-2,4,12-trihydroxy-2,6,14,14-tetramethyl-10-methylidene-3,13-dioxo-7-tricyclo[10.3.0.04,8]pentadecanyl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 590.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 590.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.681459427906979 |
| Inchi | InChI=1S/C34H38O9/c1-19-16-33(40)23(18-31(3,4)29(33)37)32(5,39)30(38)34(41)17-20(2)26(43-28(36)22-14-10-7-11-15-22)24(34)25(19)42-27(35)21-12-8-6-9-13-21/h6-15,20,23-26,39-41H,1,16-18H2,2-5H3/t20-,23-,24-,25-,26-,32+,33+,34+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@H](C(=C)C[C@]4([C@@H](CC(C4=O)(C)C)[C@@](C2=O)(C)O)O)OC(=O)C5=CC=CC=C5)O |
| 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