methyl 2-[(1S,3S,7R,8R,12S,13S)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
PubChem CID: 49798885
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| Compound Synonyms | CHEMBL1170283 |
|---|---|
| Topological Polar Surface Area | 92.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 939.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl 2-[(1S,3S,7R,8R,12S,13S)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C27H34O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YNMYHRYTRCKSMI-ZPPIRADMSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -5.082 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.986 |
| Compound Name | methyl 2-[(1S,3S,7R,8R,12S,13S)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 470.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 470.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.322207929411766 |
| Inchi | InChI=1S/C27H34O7/c1-15-17-7-9-25(4)23(16-8-10-32-14-16)33-22(30)13-27(15,25)34-20-12-19(28)24(2,3)18(26(17,20)5)11-21(29)31-6/h8,10,14,17-18,20,23H,1,7,9,11-13H2,2-6H3/t17?,18-,20-,23-,25-,26+,27-/m0/s1 |
| Smiles | C[C@@]12CCC3C(=C)[C@]1(CC(=O)O[C@H]2C4=COC=C4)O[C@@H]5[C@]3([C@H](C(C(=O)C5)(C)C)CC(=O)OC)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lansium Domesticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all