[(1S,2S,3aR,5R,6E,11R,12E,13aS)-3a-acetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] benzoate
PubChem CID: 155551510
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| Compound Synonyms | CHEMBL4541877 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,2S,3aR,5R,6E,11R,12E,13aS)-3a-acetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C36H40O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IBMKFRJIFFORNR-MSDISORFSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -5.132 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.621 |
| Compound Name | [(1S,2S,3aR,5R,6E,11R,12E,13aS)-3a-acetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,5,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 600.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.272 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 600.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.169407781818184 |
| Inchi | InChI=1S/C36H40O8/c1-22-17-18-35(5,6)30(38)20-29(42-33(40)26-13-9-7-10-14-26)23(2)19-28-31(43-34(41)27-15-11-8-12-16-27)24(3)21-36(28,32(22)39)44-25(4)37/h7-19,22,24,28-29,31H,20-21H2,1-6H3/b18-17+,23-19+/t22-,24+,28+,29-,31+,36-/m1/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C(/[C@@H](CC(=O)C(/C=C/[C@H](C2=O)C)(C)C)OC(=O)C4=CC=CC=C4)\C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Helioscopia (Plant) Rel Props:Source_db:cmaup_ingredients