(1S,4S,5R,9S,10S,12S,13R)-5-formyl-12-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carboxylic acid
PubChem CID: 145954376
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| Compound Synonyms | CHEMBL4168558 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 625.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,4S,5R,9S,10S,12S,13R)-5-formyl-12-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FRRMVIYHFXSNIO-IZXPBXFNSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.759 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.299 |
| Compound Name | (1S,4S,5R,9S,10S,12S,13R)-5-formyl-12-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.753628 |
| Inchi | InChI=1S/C20H28O4/c1-18(11-21)5-3-6-19(2)15(18)4-7-20-9-12(13(10-20)17(23)24)14(22)8-16(19)20/h10-12,14-16,22H,3-9H2,1-2H3,(H,23,24)/t12-,14+,15-,16+,18+,19-,20+/m1/s1 |
| Smiles | C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2C[C@@H]([C@H](C3)C(=C4)C(=O)O)O)C)C=O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients