Ochraceolide E
PubChem CID: 44584469
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| Compound Synonyms | OCHRACEOLIDE E, (1R,2R,5R,10R,11R,14S,15R,16R,20R,22R)-22-(hydroxymethyl)-1,2,6,6,10-pentamethyl-17-methylidene-19-oxahexacyclo(12.10.0.02,11.05,10.015,22.016,20)tetracosane-7,18-dione, (1R,2R,5R,10R,11R,14S,15R,16R,20R,22R)-22-(hydroxymethyl)-1,2,6,6,10-pentamethyl-17-methylidene-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.016,20]tetracosane-7,18-dione, CHEMBL462966 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 967.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2R,5R,10R,11R,14S,15R,16R,20R,22R)-22-(hydroxymethyl)-1,2,6,6,10-pentamethyl-17-methylidene-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.016,20]tetracosane-7,18-dione |
| Prediction Hob | 1.0 |
| Xlogp | 6.3 |
| Molecular Formula | C30H44O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FOKMPXXMXCCMNO-FDZGXQMLSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.565 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.302 |
| Compound Name | Ochraceolide E |
| 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 | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.636203600000003 |
| Inchi | InChI=1S/C30H44O4/c1-17-23-19(34-25(17)33)15-30(16-31)14-13-28(5)18(24(23)30)7-8-21-27(4)11-10-22(32)26(2,3)20(27)9-12-29(21,28)6/h18-21,23-24,31H,1,7-16H2,2-6H3/t18-,19+,20-,21+,23+,24+,27-,28+,29+,30-/m0/s1 |
| Smiles | C[C@@]12CC[C@]3(C[C@@H]4[C@H]([C@H]3[C@@H]1CC[C@H]5[C@]2(CC[C@@H]6[C@@]5(CCC(=O)C6(C)C)C)C)C(=C)C(=O)O4)CO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kokoona Ochracea (Plant) Rel Props:Source_db:cmaup_ingredients