[(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-12-[(E)-2-methylbut-2-enoyl]oxy-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-14-yl] benzoate
PubChem CID: 162660780
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4761981 |
|---|---|
| Topological Polar Surface Area | 111.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-12-[(E)-2-methylbut-2-enoyl]oxy-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-14-yl] benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.6 |
| Molecular Formula | C39H46O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KVRWTKGYVQQXAV-MYOHZWOESA-N |
| Fcsp3 | 0.5641025641025641 |
| Logs | -5.711 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.269 |
| Compound Name | [(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-12-[(E)-2-methylbut-2-enoyl]oxy-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-14-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 658.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 658.314 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 658.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.955768933333335 |
| Inchi | InChI=1S/C39H46O9/c1-8-21(2)35(41)48-29-18-28(47-36(42)23-12-10-9-11-13-23)37(4)20-45-32-33(37)38(29,5)27(17-30(40)43-7)39(6)31-22(3)25(24-14-15-44-19-24)16-26(31)46-34(32)39/h8-15,19,25-29,32-34H,16-18,20H2,1-7H3/b21-8+/t25-,26-,27-,28-,29+,32-,33+,34-,37-,38+,39-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@H]([C@]4([C@@H]3O[C@H]5C4=C([C@@H](C5)C6=COC=C6)C)C)CC(=O)OC)C)C)OC(=O)C7=CC=CC=C7 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients