Khayalenoid E
PubChem CID: 71716357
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| Compound Synonyms | Khayalenoid E, 1220508-29-1, methyl (2S)-2-acetyloxy-2-[(1R,2S,5R,6R,10S,13S,16S)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,14,17-trioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-16-yl]acetate, 7,11-Methano-2H-cycloocta[f][2]benzopyran-8-acetic acid, alpha-(acetyloxy)-4-(3-furanyl)-1,4,4a,5,6,6a,7,8,9,10,11,12b-dodecahydro-4a,7,9,9-tetramethyl-2,10,13-trioxo-, methyl ester, (alphaS,4R,4aR,6aS,7R,8S,11S,12bS)-, methyl (2S)-2-acetyloxy-2-((1R,2S,5R,6R,10S,13S,16S)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,14,17-trioxo-7-oxatetracyclo(11.3.1.02,11.05,10)heptadec-11-en-16-yl)acetate, CHEMBL2373965, AKOS032948194, CS-0149539 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (2S)-2-acetyloxy-2-[(1R,2S,5R,6R,10S,13S,16S)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,14,17-trioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-16-yl]acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C29H34O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YEAXMHFWUBJUEN-GYFLQMTFSA-N |
| Fcsp3 | 0.6206896551724138 |
| Logs | -4.579 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.962 |
| Compound Name | Khayalenoid E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 526.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.607976821052633 |
| Inchi | InChI=1S/C29H34O9/c1-14(30)37-21(26(34)35-6)22-27(2,3)23(32)17-11-16-18(29(22,5)24(17)33)7-9-28(4)19(16)12-20(31)38-25(28)15-8-10-36-13-15/h8,10-11,13,17-19,21-22,25H,7,9,12H2,1-6H3/t17-,18-,19-,21-,22-,25-,28+,29+/m0/s1 |
| Smiles | CC(=O)O[C@@H]([C@@H]1[C@]2([C@H]3CC[C@@]4([C@H](C3=C[C@H](C2=O)C(=O)C1(C)C)CC(=O)O[C@H]4C5=COC=C5)C)C)C(=O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Khaya Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients