Euscaphic Acid F
PubChem CID: 49831596
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| Compound Synonyms | Euscaphic Acid F, CHEBI:70680, (1R,2R,5R,7R,8R,10S,11R,14S,15S,17R,20S)-7,8-dihydroxy-2,6,6,10,17-pentamethyl-16-methylidenehexacyclo(12.8.1.01,14.02,11.05,10.015,20)tricos-12-ene-20-carboxylic acid, (1R,2R,5R,7R,8R,10S,11R,14S,15S,17R,20S)-7,8-dihydroxy-2,6,6,10,17-pentamethyl-16-methylidenehexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricos-12-ene-20-carboxylic acid, 7,8-Dihydroxy-2,6,6,10,17-pentamethyl-16-methylidenehexacyclo(12.8.1.0,.0,.0,.0,)tricos-12-ene-20-carboxylate, 7,8-Dihydroxy-2,6,6,10,17-pentamethyl-16-methylidenehexacyclo[12.8.1.0,.0,.0,.0,]tricos-12-ene-20-carboxylate, CHEMBL1270550, Q27139012 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 998.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2R,5R,7R,8R,10S,11R,14S,15S,17R,20S)-7,8-dihydroxy-2,6,6,10,17-pentamethyl-16-methylidenehexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricos-12-ene-20-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C30H44O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BHYFAPCVVRZAQZ-KYHYGKICSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.274 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.461 |
| Compound Name | Euscaphic Acid F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 468.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.283403600000002 |
| Inchi | InChI=1S/C30H44O4/c1-17-7-11-28(24(33)34)13-14-30-16-29(30,22(28)18(17)2)12-9-21-26(5)15-19(31)23(32)25(3,4)20(26)8-10-27(21,30)6/h9,12,17,19-23,31-32H,2,7-8,10-11,13-16H2,1,3-6H3,(H,33,34)/t17-,19-,20+,21-,22-,23+,26+,27-,28+,29-,30-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@]34C[C@@]3([C@@H]2C1=C)C=C[C@H]5[C@]4(CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6(C)C)O)O)C)C)C(=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euscaphis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients