(1S,4S,5S,9S,10R,12S,13S)-13-hydroxy-5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID: 162984388
Connections displayed (default: 10).
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 545.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,4S,5S,9S,10R,12S,13S)-13-hydroxy-5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C20H32O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KUDNZZJFTVEEJP-SZTHHFOZSA-N |
| Fcsp3 | 0.95 |
| Logs | -2.268 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.846 |
| Compound Name | (1S,4S,5S,9S,10R,12S,13S)-13-hydroxy-5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 320.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 320.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.5707326 |
| Inchi | InChI=1S/C20H32O3/c1-17-7-4-8-18(2,16(21)22)14(17)6-10-20-9-5-13(11-15(17)20)19(3,23)12-20/h13-15,23H,4-12H2,1-3H3,(H,21,22)/t13-,14-,15-,17+,18-,19-,20+/m0/s1 |
| Smiles | C[C@@]12CCC[C@]([C@H]1CC[C@]34[C@H]2C[C@H](CC3)[C@@](C4)(C)O)(C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alangium Ridleyi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Boswellia Carterii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hedysarum Denticulatum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Helichrysum Nitens (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ligularia Songarica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Senecio Nemorensis (Plant) Rel Props:Source_db:cmaup_ingredients