Methyl Ivorensate
PubChem CID: 71720629
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| Compound Synonyms | Methyl Ivorensate, methyl 2-((1R,3S,8S,9S,10S,13R,14S)-14-(furan-3-yl)-7,7,9,13-tetramethyl-18-methylidene-5,16-dioxo-2,6,15-trioxatetracyclo(8.7.1.01,13.03,9)octadecan-8-yl)acetate, methyl 2-[(1R,3S,8S,9S,10S,13R,14S)-14-(furan-3-yl)-7,7,9,13-tetramethyl-18-methylidene-5,16-dioxo-2,6,15-trioxatetracyclo[8.7.1.01,13.03,9]octadecan-8-yl]acetate, CHEMBL2332205 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 957.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl 2-[(1R,3S,8S,9S,10S,13R,14S)-14-(furan-3-yl)-7,7,9,13-tetramethyl-18-methylidene-5,16-dioxo-2,6,15-trioxatetracyclo[8.7.1.01,13.03,9]octadecan-8-yl]acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C27H34O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DPBKKUVQRJSGOO-GVNGGTBCSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.958 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.711 |
| Compound Name | Methyl Ivorensate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 486.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.311192485714288 |
| Inchi | InChI=1S/C27H34O8/c1-15-17-7-9-25(4)23(16-8-10-32-14-16)33-22(30)13-27(15,25)34-19-12-21(29)35-24(2,3)18(26(17,19)5)11-20(28)31-6/h8,10,14,17-19,23H,1,7,9,11-13H2,2-6H3/t17-,18-,19+,23+,25-,26+,27-/m1/s1 |
| Smiles | C[C@]12CC[C@@H]3C(=C)[C@@]1(CC(=O)O[C@H]2C4=COC=C4)O[C@@H]5[C@@]3([C@@H](C(OC(=O)C5)(C)C)CC(=O)OC)C |
| 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