[(1R,2S,4R,5R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-10-(2,2-dimethoxyethyl)-5-(furan-3-yl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate
PubChem CID: 56950763
Connections displayed (default: 10).
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| Topological Polar Surface Area | 103.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2S,4R,5R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-10-(2,2-dimethoxyethyl)-5-(furan-3-yl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C35H48O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OEJABDKKODLSEA-ICVOCXGGSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -5.284 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.447 |
| Compound Name | [(1R,2S,4R,5R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-10-(2,2-dimethoxyethyl)-5-(furan-3-yl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 612.33 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 612.33 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 612.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.753302909090911 |
| Inchi | InChI=1S/C35H48O9/c1-10-18(2)32(37)43-25-15-24(42-20(4)36)33(5)17-41-29-30(33)34(25,6)23(14-26(38-8)39-9)35(7)27-19(3)13-22(21-11-12-40-16-21)28(27)44-31(29)35/h10-12,16,22-26,28-31H,13-15,17H2,1-9H3/b18-10+/t22-,23-,24-,25+,28-,29-,30+,31-,33-,34+,35-/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[C@@H]5C6=COC=C6)C)C)CC(OC)OC)C)C)OC(=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients