[(1R,1aR,1bR,3aS,7aR,7bS,9R,9aR)-9-acetyloxy-4,4,7a,9a-tetramethyl-1,1a,1b,2,3,3a,5,6,7,7b,8,9-dodecahydrocyclopropa[a]phenanthren-1-yl]methyl acetate
PubChem CID: 49780446
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 670.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,1aR,1bR,3aS,7aR,7bS,9R,9aR)-9-acetyloxy-4,4,7a,9a-tetramethyl-1,1a,1b,2,3,3a,5,6,7,7b,8,9-dodecahydrocyclopropa[a]phenanthren-1-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 6.0 |
| Molecular Formula | C24H38O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DUQGTHMKPLWCMC-XWINOTSYSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -4.702 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.625 |
| Compound Name | [(1R,1aR,1bR,3aS,7aR,7bS,9R,9aR)-9-acetyloxy-4,4,7a,9a-tetramethyl-1,1a,1b,2,3,3a,5,6,7,7b,8,9-dodecahydrocyclopropa[a]phenanthren-1-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 390.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.7177968 |
| Inchi | InChI=1S/C24H38O4/c1-14(25)27-13-18-21-16-8-9-19-22(3,4)10-7-11-23(19,5)17(16)12-20(24(18,21)6)28-15(2)26/h16-21H,7-13H2,1-6H3/t16-,17+,18-,19+,20-,21-,23-,24-/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@@H]2[C@]1([C@@H](C[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCCC4(C)C)C)OC(=O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Andrographis Lineata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Baccharis Patagonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hoya Australis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Thalictrum Glaucum (Plant) Rel Props:Source_db:cmaup_ingredients