Trichilinin D
PubChem CID: 21581581
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| Compound Synonyms | Trichilinin D, [(1R,2R,4S,5S,6S,10R,11S,12R,15R,16R,18S,19R)-4-Acetyloxy-6-(furan-3-yl)-11,16-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-yl] (E)-3-phenylprop-2-enoate, 220698-24-8, ((1R,2R,4S,5S,6S,10R,11S,12R,15R,16R,18S,19R)-4-acetyloxy-6-(furan-3-yl)-11,16-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo(10.6.1.02,10.05,9.015,19)nonadec-8-en-18-yl) (E)-3-phenylprop-2-enoate |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,2R,4S,5S,6S,10R,11S,12R,15R,16R,18S,19R)-4-acetyloxy-6-(furan-3-yl)-11,16-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C37H44O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RTIJWSVGYWRMRS-GEBDEUFFSA-N |
| Fcsp3 | 0.5675675675675675 |
| Logs | -5.327 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.308 |
| Compound Name | Trichilinin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 616.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 616.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 616.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.5264450888888925 |
| Inchi | InChI=1S/C37H44O8/c1-21(38)44-28-17-26-36(4,25-13-12-24(35(25,28)3)23-15-16-42-19-23)33(41)31-32-34(2,20-43-31)27(39)18-29(37(26,32)5)45-30(40)14-11-22-9-7-6-8-10-22/h6-11,13-16,19,24,26-29,31-33,39,41H,12,17-18,20H2,1-5H3/b14-11+/t24-,26-,27+,28-,29-,31+,32-,33+,34+,35-,36-,37-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]2[C@]3([C@H](C[C@H]([C@@]4([C@@H]3[C@H]([C@H]([C@]2(C5=CC[C@H]([C@]15C)C6=COC=C6)C)O)OC4)C)O)OC(=O)/C=C/C7=CC=CC=C7)C |
| 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