(1S,4S,9S,10R,12R,13S,14S)-5,5,9-trimethyl-6-oxopentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-13-carboxylic acid
PubChem CID: 162896887
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 54.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 637.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,4S,9S,10R,12R,13S,14S)-5,5,9-trimethyl-6-oxopentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-13-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C20H28O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LWVHCBVUOMLPIW-KPGMGFTBSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.097 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.526 |
| Compound Name | (1S,4S,9S,10R,12R,13S,14S)-5,5,9-trimethyl-6-oxopentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-13-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.092134200000001 |
| Inchi | InChI=1S/C20H28O3/c1-17(2)13-4-7-19-9-12-11(20(12,10-19)16(22)23)8-14(19)18(13,3)6-5-15(17)21/h11-14H,4-10H2,1-3H3,(H,22,23)/t11-,12+,13-,14+,18-,19+,20+/m1/s1 |
| Smiles | C[C@@]12CCC(=O)C([C@H]1CC[C@]34[C@H]2C[C@@H]5[C@H](C3)[C@@]5(C4)C(=O)O)(C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carduus Acanthoides (Plant) Rel Props:Source_db:cmaup_ingredients