[(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-6-(furan-3-yl)-7,9,11,15-tetramethyl-10-(2-oxoethyl)-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] benzoate
PubChem CID: 101683091
Connections displayed (default: 10).
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| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-6-(furan-3-yl)-7,9,11,15-tetramethyl-10-(2-oxoethyl)-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C35H40O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XDNOZUONMSETBV-UIDGWXILSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -5.109 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.349 |
| Compound Name | [(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-6-(furan-3-yl)-7,9,11,15-tetramethyl-10-(2-oxoethyl)-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 588.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 588.272 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 588.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.6775237255813975 |
| Inchi | InChI=1S/C35H40O8/c1-19-23(22-12-14-39-17-22)15-24-28(19)35(5)25(11-13-36)34(4)27(43-32(38)21-9-7-6-8-10-21)16-26(41-20(2)37)33(3)18-40-29(30(33)34)31(35)42-24/h6-10,12-14,17,23-27,29-31H,11,15-16,18H2,1-5H3/t23-,24-,25-,26-,27+,29-,30+,31-,33-,34+,35-/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)C)OC(=O)C7=CC=CC=C7)C)CC=O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all