Steenkrotin A
PubChem CID: 25156985
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| Compound Synonyms | Steenkrotin A, (1S,3S,5R,7R,9S,13R,14R,15S)-14-Hydroxy-2,2,5,9,13-pentamethyl-16-oxapentacyclo[11.2.1.01,3.07,11.07,15]hexadec-11-ene-6,10-dione, (1S,3S,5R,7R,9S,13R,14R,15S)-14-hydroxy-2,2,5,9,13-pentamethyl-16-oxapentacyclo(11.2.1.01,3.07,11.07,15)hexadec-11-ene-6,10-dione, CHEMBL577799, 1067547-81-2 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 736.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,3S,5R,7R,9S,13R,14R,15S)-14-hydroxy-2,2,5,9,13-pentamethyl-16-oxapentacyclo[11.2.1.01,3.07,11.07,15]hexadec-11-ene-6,10-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C20H26O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XKHKWWYWWNXZDZ-NOBMYEPTSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.269 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.584 |
| Compound Name | Steenkrotin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 330.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8903288000000003 |
| Inchi | InChI=1S/C20H26O4/c1-9-6-12-17(3,4)20(12)14-16(23)18(5,24-20)8-11-13(21)10(2)7-19(11,14)15(9)22/h8-10,12,14,16,23H,6-7H2,1-5H3/t9-,10+,12+,14-,16-,18-,19+,20+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@@]3(C2(C)C)[C@@H]4[C@H]([C@](O3)(C=C5[C@@]4(C1=O)C[C@@H](C5=O)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Steenkampianus (Plant) Rel Props:Source_db:cmaup_ingredients