[(1R,2S,5R,6R,13R,14S,16S)-6-(furan-3-yl)-13-hydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] benzoate
PubChem CID: 44613429
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| Compound Synonyms | CHEMBL1075770 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2S,5R,6R,13R,14S,16S)-6-(furan-3-yl)-13-hydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] benzoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Is Pains | False |
| Molecular Formula | C34H38O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QLNUKHGTFPPKSK-DNQRGZSMSA-N |
| Fcsp3 | 0.5294117647058824 |
| Rotatable Bond Count | 7.0 |
| Compound Name | [(1R,2S,5R,6R,13R,14S,16S)-6-(furan-3-yl)-13-hydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 590.252 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 590.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 590.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.560450125581397 |
| Inchi | InChI=1S/C34H38O9/c1-31(2)24(16-25(35)40-5)33(4)22-11-13-32(3)23(15-26(36)42-27(32)20-12-14-41-18-20)21(22)17-34(39,29(33)38)30(31)43-28(37)19-9-7-6-8-10-19/h6-10,12,14,18,22,24,27,30,39H,11,13,15-17H2,1-5H3/t22-,24-,27-,30-,32+,33+,34-/m0/s1 |
| Smiles | C[C@@]12CC[C@H]3C(=C1CC(=O)O[C@H]2C4=COC=C4)C[C@]5([C@H](C([C@@H]([C@@]3(C5=O)C)CC(=O)OC)(C)C)OC(=O)C6=CC=CC=C6)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Swietenia Mahagoni (Plant) Rel Props:Source_db:cmaup_ingredients