Euscaphic Acid E
PubChem CID: 49831544
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| Compound Synonyms | Euscaphic Acid E, CHEBI:70679, Euscaphate e, (1R,2R,5R,7R,8R,10S,11R,14S,15S,16S,17R,20S)-7,8-dihydroxy-2,6,6,10,16,17-hexamethylhexacyclo(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,16S,17R,20S)-7,8-dihydroxy-2,6,6,10,16,17-hexamethylhexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricos-12-ene-20-carboxylic acid, CHEMBL1270549, Q27139011 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 955.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2R,5R,7R,8R,10S,11R,14S,15S,16S,17R,20S)-7,8-dihydroxy-2,6,6,10,16,17-hexamethylhexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricos-12-ene-20-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C30H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FDZUTRFWPZSBJC-ZPVDVGMHSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.226 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.148 |
| Compound Name | Euscaphic Acid E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 470.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.755802800000002 |
| Inchi | InChI=1S/C30H46O4/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/h9,12,17-23,31-32H,7-8,10-11,13-16H2,1-6H3,(H,33,34)/t17-,18+,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]2[C@H]1C)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