(1S,4S,5S,9S,10S,13R)-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
PubChem CID: 102425915
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| Topological Polar Surface Area | 54.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 594.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,4S,5S,9S,10S,13R)-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Is Pains | False |
| Molecular Formula | C20H28O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DIURMAFIAYOVGU-BVMRNNIPSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (1S,4S,5S,9S,10S,13R)-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.204 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 316.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6183342000000005 |
| Inchi | InChI=1S/C20H28O3/c1-18-7-3-8-19(2,17(22)23)15(18)6-9-20-10-13(4-5-16(18)20)14(11-20)12-21/h11-13,15-16H,3-10H2,1-2H3,(H,22,23)/t13-,15+,16+,18-,19+,20+/m1/s1 |
| Smiles | C[C@@]12CCC[C@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C4)C=O)(C)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rosa Hybrid (Plant) Rel Props:Source_db:cmaup_ingredients