Neocrotocembraneic Acid
PubChem CID: 5471236
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| Compound Synonyms | Neocrotocembraneic acid, Neocrotocembraneate, CHEMBL508979, NSC709860, NSC-709860, (1E,5E,9E,11E)-5,9-dimethyl-12-propan-2-ylcyclotetradeca-1,5,9,11-tetraene-1-carboxylic acid, 205577-56-6 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 502.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1E,5E,9E,11E)-5,9-dimethyl-12-propan-2-ylcyclotetradeca-1,5,9,11-tetraene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C20H30O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PJVZQWKLUCVIQA-UTPOLXMRSA-N |
| Fcsp3 | 0.55 |
| Logs | -4.665 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.8 |
| Compound Name | Neocrotocembraneic Acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 302.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 302.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -4.5316396 |
| Inchi | InChI=1S/C20H30O2/c1-15(2)18-12-11-17(4)8-5-7-16(3)9-6-10-19(14-13-18)20(21)22/h7,10-12,15H,5-6,8-9,13-14H2,1-4H3,(H,21,22)/b16-7+,17-11+,18-12+,19-10+ |
| Smiles | C/C/1=C\CC/C(=C/C=C(\CC/C(=C\CC1)/C(=O)O)/C(C)C)/C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Laevigatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Croton Oblongifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all