[(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)-3-phenylprop-2-enoyl]oxy-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-14-yl] benzoate
PubChem CID: 162656854
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4758416 |
|---|---|
| Topological Polar Surface Area | 111.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1460.0 |
| 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)-3-phenylprop-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 | 6.5 |
| Molecular Formula | C43H46O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FXAXNZXUFXZDKQ-VUWYFNAQSA-N |
| Fcsp3 | 0.4651162790697674 |
| Logs | -3.079 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.75 |
| 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)-3-phenylprop-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 | 706.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 706.314 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 706.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.820681476923081 |
| Inchi | InChI=1S/C43H46O9/c1-25-29(28-18-19-48-23-28)20-30-36(25)43(4)31(21-35(45)47-5)42(3)33(51-34(44)17-16-26-12-8-6-9-13-26)22-32(52-40(46)27-14-10-7-11-15-27)41(2)24-49-37(38(41)42)39(43)50-30/h6-19,23,29-33,37-39H,20-22,24H2,1-5H3/b17-16+/t29-,30-,31-,32-,33+,37-,38+,39-,41-,42+,43-/m1/s1 |
| Smiles | CC1=C2[C@@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@@H]([C@]5([C@H](C[C@H]([C@@]6([C@@H]5[C@H]4OC6)C)OC(=O)C7=CC=CC=C7)OC(=O)/C=C/C8=CC=CC=C8)C)CC(=O)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients