1S,6R-Di(2-)methylbutanoyloxy-4S-hydroxy-8S-benzoyloxy-9R-(3-)furancarbonyloxy-13-acetyloxy-beta-dihydroagarofuran
PubChem CID: 11657756
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| Compound Synonyms | 1S,6R-Di(2-)methylbutanoyloxy-4S-hydroxy-8S-benzoyloxy-9R-(3-)furancarbonyloxy-13-acetyloxy-beta-dihydroagarofuran, CHEBI:65878, Q27134371, (3R,4S,5R,5aS,6S,9S,9aS,10R)-5a-[(acetyloxy)methyl]-4-(benzoyloxy)-9-hydroxy-2,2,9-trimethyl-6,10-bis[(2-methylbutanoyl)oxy]octahydro-2H-3,9a-methano-1-benzoxepin-5-yl furan-3-carboxylate, [(1S,2S,5S,6S,7R,8S,9R,12R)-6-(Acetyloxymethyl)-8-benzoyloxy-2-hydroxy-2,10,10-trimethyl-5,12-bis(2-methylbutanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate |
|---|---|
| Topological Polar Surface Area | 174.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,5S,6S,7R,8S,9R,12R)-6-(acetyloxymethyl)-8-benzoyloxy-2-hydroxy-2,10,10-trimethyl-5,12-bis(2-methylbutanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Is Pains | False |
| Molecular Formula | C39H50O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JDBBOSXBGSMLEY-VSYIAHGVSA-N |
| Fcsp3 | 0.6153846153846154 |
| Rotatable Bond Count | 17.0 |
| Compound Name | 1S,6R-Di(2-)methylbutanoyloxy-4S-hydroxy-8S-benzoyloxy-9R-(3-)furancarbonyloxy-13-acetyloxy-beta-dihydroagarofuran |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 726.325 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 726.325 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 726.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.814297661538463 |
| Inchi | InChI=1S/C39H50O13/c1-9-22(3)32(41)48-27-16-18-37(8,45)39-30(50-33(42)23(4)10-2)28(36(6,7)52-39)29(49-34(43)25-14-12-11-13-15-25)31(38(27,39)21-47-24(5)40)51-35(44)26-17-19-46-20-26/h11-15,17,19-20,22-23,27-31,45H,9-10,16,18,21H2,1-8H3/t22?,23?,27-,28+,29-,30+,31-,37-,38-,39-/m0/s1 |
| Smiles | CCC(C)C(=O)O[C@H]1CC[C@]([C@]23[C@@]1([C@H]([C@H]([C@H]([C@H]2OC(=O)C(C)CC)C(O3)(C)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=COC=C5)COC(=O)C)(C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euonymus Nanoides (Plant) Rel Props:Source_db:cmaup_ingredients