(1S,4S,5R,9S,13R,14R)-14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid
PubChem CID: 162988584
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 596.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,4S,5R,9S,13R,14R)-14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C20H30O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TVQUTWKTAGAOMA-KENNEREKSA-N |
| Fcsp3 | 0.85 |
| Logs | -3.695 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.068 |
| Compound Name | (1S,4S,5R,9S,13R,14R)-14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1802334 |
| Inchi | InChI=1S/C20H30O3/c1-17-8-4-9-18(2,16(21)22)14(17)7-10-20-11-13(5-6-15(17)20)19(3,23)12-20/h6,13-14,23H,4-5,7-12H2,1-3H3,(H,21,22)/t13-,14+,17+,18-,19-,20+/m1/s1 |
| Smiles | C[C@]12CCC[C@@]([C@H]1CC[C@]34C2=CC[C@H](C3)[C@](C4)(C)O)(C)C(=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ficus Hispida (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Iryanthera Lancifolia (Plant) Rel Props:Source_db:cmaup_ingredients