(2S,6R,7R,10S,11R,14S)-2,6,13,13-tetramethyl-15-oxo-12-oxatetracyclo[8.6.0.02,7.011,14]hexadec-1(16)-ene-6-carboxylic acid
PubChem CID: 46895238
Connections displayed (default: 10).
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 648.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S,6R,7R,10S,11R,14S)-2,6,13,13-tetramethyl-15-oxo-12-oxatetracyclo[8.6.0.02,7.011,14]hexadec-1(16)-ene-6-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YFIMZFUNDQKHAY-LKPZTHKRSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.398 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.02 |
| Compound Name | (2S,6R,7R,10S,11R,14S)-2,6,13,13-tetramethyl-15-oxo-12-oxatetracyclo[8.6.0.02,7.011,14]hexadec-1(16)-ene-6-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.636928 |
| Inchi | InChI=1S/C20H28O4/c1-18(2)15-13(21)10-12-11(16(15)24-18)6-7-14-19(12,3)8-5-9-20(14,4)17(22)23/h10-11,14-16H,5-9H2,1-4H3,(H,22,23)/t11-,14+,15-,16+,19+,20+/m0/s1 |
| Smiles | C[C@]12CCC[C@@]([C@@H]1CC[C@H]3C2=CC(=O)[C@H]4[C@@H]3OC4(C)C)(C)C(=O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asparagus Racemosus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Brucea Antidysenterica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Phagnalon Atlanticum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Squamopappus Skutchii (Plant) Rel Props:Source_db:cmaup_ingredients