[(1R,2S,3S,4S,5S,7R,9S,10R,14R)-2-acetyloxy-1-(acetyloxymethyl)-3,7-dihydroxy-5,9,12,12-tetramethyl-8,13-dioxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] benzoate
PubChem CID: 134141098
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3926388 |
|---|---|
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2S,3S,4S,5S,7R,9S,10R,14R)-2-acetyloxy-1-(acetyloxymethyl)-3,7-dihydroxy-5,9,12,12-tetramethyl-8,13-dioxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C31H38O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BEQOWXBHMUUVRD-VDEUQYGOSA-N |
| Fcsp3 | 0.6451612903225806 |
| Logs | -4.218 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.121 |
| Compound Name | [(1R,2S,3S,4S,5S,7R,9S,10R,14R)-2-acetyloxy-1-(acetyloxymethyl)-3,7-dihydroxy-5,9,12,12-tetramethyl-8,13-dioxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 570.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 570.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.350529682926832 |
| Inchi | InChI=1S/C31H38O10/c1-16-12-30(37)25(36)28(6)21-14-27(4,5)22(34)20(21)13-29(28,15-39-17(2)32)26(40-18(3)33)31(30,38)23(16)41-24(35)19-10-8-7-9-11-19/h7-11,16,20-21,23,26,37-38H,12-15H2,1-6H3/t16-,20+,21+,23-,26-,28+,29+,30-,31-/m0/s1 |
| Smiles | C[C@H]1C[C@@]2(C(=O)[C@]3([C@@H]4CC(C(=O)[C@@H]4C[C@]3([C@@H]([C@]2([C@H]1OC(=O)C5=CC=CC=C5)O)OC(=O)C)COC(=O)C)(C)C)C)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