[(1R,5R,9R,10R)-10-(hydroxymethyl)-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: 162972778
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| Topological Polar Surface Area | 80.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 971.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,5R,9R,10R)-10-(hydroxymethyl)-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 | 4.6 |
| Molecular Formula | C30H42O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VTKZTYHDRBULDU-SXWTUJBASA-N |
| Fcsp3 | 0.7 |
| Logs | -4.98 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.921 |
| Compound Name | [(1R,5R,9R,10R)-10-(hydroxymethyl)-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 | 482.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.303 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 482.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.460198200000002 |
| Inchi | InChI=1S/C30H42O5/c1-17-10-11-27(19(3)26(33)13-24-21(17)15-30(24,6)16-31)35-28(34)20-9-7-8-18(2)25(32)12-23-22(20)14-29(23,4)5/h8,20-24,27,31H,1,3,7,9-16H2,2,4-6H3/b18-8+/t20-,21-,22-,23+,24+,27+,30-/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)CO |
| 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