[(1R,5R,9R,10R)-10-(acetyloxymethyl)-10-methyl-2,6-dimethylidene-7-oxo-5-bicyclo[7.2.0]undecanyl] (1R,2S,5E,9R)-6,10,10-trimethyl-7-oxobicyclo[7.2.0]undec-5-ene-2-carboxylate
PubChem CID: 163033105
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 86.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,5R,9R,10R)-10-(acetyloxymethyl)-10-methyl-2,6-dimethylidene-7-oxo-5-bicyclo[7.2.0]undecanyl] (1R,2S,5E,9R)-6,10,10-trimethyl-7-oxobicyclo[7.2.0]undec-5-ene-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C32H44O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VHQGIWBXZOXQHR-KAKSUWONSA-N |
| Fcsp3 | 0.6875 |
| Logs | -5.444 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.31 |
| Compound Name | [(1R,5R,9R,10R)-10-(acetyloxymethyl)-10-methyl-2,6-dimethylidene-7-oxo-5-bicyclo[7.2.0]undecanyl] (1R,2S,5E,9R)-6,10,10-trimethyl-7-oxobicyclo[7.2.0]undec-5-ene-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 524.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 524.314 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 524.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.954227600000002 |
| Inchi | InChI=1S/C32H44O6/c1-18-11-12-29(20(3)28(35)14-26-23(18)16-32(26,7)17-37-21(4)33)38-30(36)22-10-8-9-19(2)27(34)13-25-24(22)15-31(25,5)6/h9,22-26,29H,1,3,8,10-17H2,2,4-7H3/b19-9+/t22-,23-,24-,25+,26+,29+,32-/m0/s1 |
| Smiles | C/C/1=C\CC[C@@H]([C@@H]2CC([C@@H]2CC1=O)(C)C)C(=O)O[C@@H]3CCC(=C)[C@@H]4C[C@@]([C@@H]4CC(=O)C3=C)(C)COC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abrus Precatorius (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Garcinia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rhodiola Quadrifida (Plant) Rel Props:Source_db:cmaup_ingredients