khayanolide D
PubChem CID: 11730818
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| Compound Synonyms | Khayanolide D, CHEMBL2373456, methyl 2-[(1S,2R,3S,4R,7S,8S,12R,14R,15S,16S,17S,18S)-8-(furan-3-yl)-1,3,15-trihydroxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]acetate |
|---|---|
| Topological Polar Surface Area | 136.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | methyl 2-[(1S,2R,3S,4R,7S,8S,12R,14R,15S,16S,17S,18S)-8-(furan-3-yl)-1,3,15-trihydroxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Is Pains | False |
| Molecular Formula | C27H34O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LVKULLURUFYYEU-OVGGAQCPSA-N |
| Fcsp3 | 0.7777777777777778 |
| Rotatable Bond Count | 4.0 |
| Compound Name | khayanolide D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.22 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 502.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 502.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.10964977777778 |
| Inchi | InChI=1S/C27H34O9/c1-22-12-25(31)19-18(20(22)30)36-26-10-17(29)35-21(13-6-8-34-11-13)23(26,2)7-5-14(27(19,26)32)24(25,3)15(22)9-16(28)33-4/h6,8,11,14-15,18-21,30-32H,5,7,9-10,12H2,1-4H3/t14-,15+,18-,19-,20-,21+,22+,23+,24-,25+,26-,27+/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]4([C@H]([C@@]5(C[C@@]4([C@@H]6[C@@]3([C@]1(CC(=O)O[C@H]2C7=COC=C7)O[C@H]6[C@H]5O)O)O)C)CC(=O)OC)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Khaya Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients