Khayanolide E
PubChem CID: 11006215
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| Compound Synonyms | khayanolide E, CHEMBL2373512, 460054-35-7 |
|---|---|
| Topological Polar Surface Area | 159.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | methyl (2R)-2-[(1S,2S,3S,4R,7S,8S,12R,14R,16S,17R,18S)-1-acetyloxy-8-(furan-3-yl)-3-hydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]-2-hydroxyacetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Is Pains | False |
| Molecular Formula | C29H34O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FXAKJVINENBNAJ-SHLOOPOLSA-N |
| Fcsp3 | 0.7241379310344828 |
| Rotatable Bond Count | 6.0 |
| Compound Name | Khayanolide E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 558.21 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 558.21 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 558.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.390296000000003 |
| Inchi | InChI=1S/C29H34O11/c1-13(30)39-27-12-24(2)19(17(32)23(34)36-5)26(27,4)15-6-8-25(3)22(14-7-9-37-11-14)38-16(31)10-28(25)29(15,35)20(27)18(40-28)21(24)33/h7,9,11,15,17-20,22,32,35H,6,8,10,12H2,1-5H3/t15-,17-,18-,19+,20-,22+,24+,25+,26-,27+,28-,29+/m1/s1 |
| Smiles | CC(=O)O[C@]12C[C@]3([C@@H]([C@]1([C@H]4CC[C@]5([C@@H](OC(=O)C[C@]56[C@]4([C@@H]2[C@H](C3=O)O6)O)C7=COC=C7)C)C)[C@H](C(=O)OC)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Khaya Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients