[(1S,2R,4R,6S,7S,8R,9R,12R)-9-acetyloxy-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: 134129941
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| Compound Synonyms | CHEMBL3890132 |
|---|---|
| Topological Polar Surface Area | 147.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,4R,6S,7S,8R,9R,12R)-9-acetyloxy-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 | 2.1 |
| Molecular Formula | C29H36O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LXLAZXNJMZNVGL-WLOMYJFISA-N |
| Fcsp3 | 0.5862068965517241 |
| Logs | -4.637 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.978 |
| Compound Name | [(1S,2R,4R,6S,7S,8R,9R,12R)-9-acetyloxy-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 | 528.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 528.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.22714970526316 |
| Inchi | InChI=1S/C29H36O9/c1-15-12-28(35)19(14-26(4,5)24(28)32)27(6,34)25(33)29(36)13-16(2)22(20(29)21(15)37-17(3)30)38-23(31)18-10-8-7-9-11-18/h7-11,16,19-22,34-36H,1,12-14H2,2-6H3/t16-,19-,20-,21-,22-,27+,28+,29+/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)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients