(-)-Acanthoic Acid
PubChem CID: 9817887
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| Compound Synonyms | (-)-Acanthoic acid, acanthoic acid, CHEMBL512490, 1-Phenanthrenecarboxylic acid, 7-ethenyl-1,2,3,4,4a,6,7,8,8a,9,10,10a-dodecahydro-1,4a,7-trimethyl-, (1R,4aR,7S,8aS,10aS)-, SCHEMBL266801, DTXSID50904822, BDBM50241876, AKOS040747755, (1R,4AR,7R,8as,10as)-7-ethenyl-1,4a,7-trimethyl-1,2,3,4,4a,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate, (1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 534.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | Q13133, P55055 |
| Iupac Name | (1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Target Id | NPT1794 |
| Xlogp | 5.5 |
| Molecular Formula | C20H30O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TVHDZSRRHQKNEZ-MGFONVBGSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.781 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.18 |
| Compound Name | (-)-Acanthoic Acid |
| Prediction Hob Swissadme | 0.0 |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.0671396 |
| Inchi | InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,9,14,16H,1,6-8,10-13H2,2-4H3,(H,21,22)/t14-,16-,18-,19-,20+/m0/s1 |
| Smiles | C[C@@]12CCC[C@@]([C@H]1CC[C@@H]3C2=CC[C@](C3)(C)C=C)(C)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
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