(1R,3R,4R,7R,9S,10R,13R,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-3,7-diol
PubChem CID: 163021496
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 472.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,3R,4R,7R,9S,10R,13R,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-3,7-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C20H34O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QYNVPCGXKFJXQI-YGXTYDPCSA-N |
| Fcsp3 | 1.0 |
| Logs | -5.098 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.141 |
| Compound Name | (1R,3R,4R,7R,9S,10R,13R,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-3,7-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 306.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 306.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.795738 |
| Inchi | InChI=1S/C20H34O2/c1-12-7-20-8-13(12)5-6-16(20)19(4)10-14(21)9-18(2,3)17(19)15(22)11-20/h12-17,21-22H,5-11H2,1-4H3/t12-,13+,14+,15+,16-,17+,19-,20+/m0/s1 |
| Smiles | C[C@H]1C[C@]23C[C@H]1CC[C@H]2[C@@]4(C[C@@H](CC([C@H]4[C@@H](C3)O)(C)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Karakolicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coriaria Myrtifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pteris Multifida (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Swietenia Mahagoni (Plant) Rel Props:Source_db:cmaup_ingredients