CID 16079976
PubChem CID: 16079976
Connections displayed (default: 10).
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| Topological Polar Surface Area | 127.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 986.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,2S,3aR,5E,7S,11R,12E,13aS)-3a-acetyloxy-7,11-dihydroxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,7,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C29H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LRHZYZQQBGOKEN-YZQLQQNVSA-N |
| Fcsp3 | 0.5172413793103449 |
| Logs | -4.937 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.392 |
| Compound Name | CID 16079976 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 512.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.553213800000002 |
| Inchi | InChI=1S/C29H36O8/c1-16-12-21-25(36-27(35)20-10-8-7-9-11-20)18(3)15-29(21,37-19(4)30)26(34)17(2)13-23(32)28(5,6)24(33)14-22(16)31/h7-13,18,21-23,25,31-32H,14-15H2,1-6H3/b16-12+,17-13+/t18-,21-,22+,23-,25-,29+/m0/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@H](/C=C(/C2=O)\C)O)(C)C)O)\C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Helioscopia (Plant) Rel Props:Source_db:cmaup_ingredients