(1S,4R,9R,10R,12R,13R,14S)-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane
PubChem CID: 101285934
Connections displayed (default: 10).
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| Topological Polar Surface Area | 0.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 476.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,4R,9R,10R,12R,13R,14S)-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane |
| Prediction Hob | 1.0 |
| Xlogp | 7.1 |
| Molecular Formula | C20H32 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JTJZAWZRQPNBLR-MZGDTODISA-N |
| Fcsp3 | 1.0 |
| Logs | -6.367 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.356 |
| Compound Name | (1S,4R,9R,10R,12R,13R,14S)-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 272.25 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.25 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 272.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.9834512 |
| Inchi | InChI=1S/C20H32/c1-17(2)7-5-8-18(3)15(17)6-9-20-11-14-13(10-16(18)20)19(14,4)12-20/h13-16H,5-12H2,1-4H3/t13-,14+,15-,16+,18-,19-,20+/m1/s1 |
| Smiles | C[C@@]12CCCC([C@H]1CC[C@]34[C@H]2C[C@@H]5[C@H](C3)[C@@]5(C4)C)(C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Claviculata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Echinops Niveus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isoplexis Chalcantha (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sideritis Lotsyi (Plant) Rel Props:Source_db:cmaup_ingredients