methyl 2-[(1S,2S,6R,7R,10R,11S,12S,14R,15S,19S)-6-(furan-3-yl)-12,15-dihydroxy-7,11,14-trimethyl-4,16-dioxo-5,18-dioxapentacyclo[10.5.1.111,14.01,10.02,7]nonadecan-19-yl]acetate
PubChem CID: 71720628
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| Compound Synonyms | CHEMBL2332204 |
|---|---|
| Topological Polar Surface Area | 133.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl 2-[(1S,2S,6R,7R,10R,11S,12S,14R,15S,19S)-6-(furan-3-yl)-12,15-dihydroxy-7,11,14-trimethyl-4,16-dioxo-5,18-dioxapentacyclo[10.5.1.111,14.01,10.02,7]nonadecan-19-yl]acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C27H34O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FGRMZTOWXXCZRL-DEZBPPNSSA-N |
| Fcsp3 | 0.7407407407407407 |
| Logs | -4.319 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.129 |
| Compound Name | methyl 2-[(1S,2S,6R,7R,10R,11S,12S,14R,15S,19S)-6-(furan-3-yl)-12,15-dihydroxy-7,11,14-trimethyl-4,16-dioxo-5,18-dioxapentacyclo[10.5.1.111,14.01,10.02,7]nonadecan-19-yl]acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 502.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6136497777777796 |
| Inchi | InChI=1S/C27H34O9/c1-23-7-5-16-25(3)17(9-19(29)33-4)24(2)13-27(25,32)36-26(16,11-15(28)21(24)31)18(23)10-20(30)35-22(23)14-6-8-34-12-14/h6,8,12,16-18,21-22,31-32H,5,7,9-11,13H2,1-4H3/t16-,17+,18+,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(O[C@]3([C@H]1CC(=O)O[C@H]2C6=COC=C6)CC(=O)[C@H]5O)O)C)CC(=O)OC)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Khaya Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients