methyl (2R)-2-[(1S,2R,5R,6R,11R,12R,13R,15S,17S,18R)-17-acetyloxy-6-(furan-3-yl)-11,13-dihydroxy-1,5,15-trimethyl-8,14-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.012,17]octadec-9-en-18-yl]-2-hydroxyacetate
PubChem CID: 71718798
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| Compound Synonyms | CHEMBL2448528 |
|---|---|
| Topological Polar Surface Area | 170.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | methyl (2R)-2-[(1S,2R,5R,6R,11R,12R,13R,15S,17S,18R)-17-acetyloxy-6-(furan-3-yl)-11,13-dihydroxy-1,5,15-trimethyl-8,14-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.012,17]octadec-9-en-18-yl]-2-hydroxyacetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C29H34O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HNJAWPSGFNODRH-WGTDDYQRSA-N |
| Fcsp3 | 0.6551724137931034 |
| Logs | -3.326 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.57 |
| Compound Name | methyl (2R)-2-[(1S,2R,5R,6R,11R,12R,13R,15S,17S,18R)-17-acetyloxy-6-(furan-3-yl)-11,13-dihydroxy-1,5,15-trimethyl-8,14-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.012,17]octadec-9-en-18-yl]-2-hydroxyacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 558.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.21 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 558.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1823960000000016 |
| Inchi | InChI=1S/C29H34O11/c1-13(30)40-28-12-26(3)20(19(33)24(35)37-5)27(28,4)15-6-8-25(2)16(29(15,36)21(28)18(32)22(26)34)10-17(31)39-23(25)14-7-9-38-11-14/h7,9-11,15,18-21,23,32-33,36H,6,8,12H2,1-5H3/t15-,18-,19-,20+,21+,23+,25-,26+,27-,28+,29+/m1/s1 |
| Smiles | CC(=O)O[C@]12C[C@]3([C@@H]([C@]1([C@H]4CC[C@]5([C@@H](OC(=O)C=C5[C@@]4([C@H]2[C@H](C3=O)O)O)C6=COC=C6)C)C)[C@H](C(=O)OC)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Khaya Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients