[(1S,2S,5S,6S,7R,8S,9R,12R)-5,12-diacetyloxy-7-(furan-3-carbonyloxy)-2-hydroxy-6-(hydroxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] furan-3-carboxylate
PubChem CID: 156015199
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| Compound Synonyms | CHEMBL4640337 |
|---|---|
| Topological Polar Surface Area | 181.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,5S,6S,7R,8S,9R,12R)-5,12-diacetyloxy-7-(furan-3-carbonyloxy)-2-hydroxy-6-(hydroxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] furan-3-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Is Pains | False |
| Molecular Formula | C29H34O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PTXWMEYQMPJUIO-DLXLLYCNSA-N |
| Fcsp3 | 0.5862068965517241 |
| Rotatable Bond Count | 11.0 |
| Compound Name | [(1S,2S,5S,6S,7R,8S,9R,12R)-5,12-diacetyloxy-7-(furan-3-carbonyloxy)-2-hydroxy-6-(hydroxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] furan-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 590.2 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 590.2 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 590.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.669974076190478 |
| Inchi | InChI=1S/C29H34O13/c1-15(31)38-19-6-9-27(5,35)29-22(39-16(2)32)20(26(3,4)42-29)21(40-24(33)17-7-10-36-12-17)23(28(19,29)14-30)41-25(34)18-8-11-37-13-18/h7-8,10-13,19-23,30,35H,6,9,14H2,1-5H3/t19-,20+,21-,22+,23-,27-,28-,29-/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@]([C@]23[C@@]1([C@H]([C@H]([C@H]([C@H]2OC(=O)C)C(O3)(C)C)OC(=O)C4=COC=C4)OC(=O)C5=COC=C5)CO)(C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Paniculatus (Plant) Rel Props:Source_db:cmaup_ingredients