methyl (2R,3R,9S)-9-(3-hexadecanoyloxyprop-1-en-2-yl)-5-oxo-2-prop-1-en-2-yl-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),7,11-tetraene-12-carboxylate
PubChem CID: 162943583
Connections displayed (default: 10).
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| Topological Polar Surface Area | 92.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (2R,3R,9S)-9-(3-hexadecanoyloxyprop-1-en-2-yl)-5-oxo-2-prop-1-en-2-yl-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),7,11-tetraene-12-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 11.4 |
| Molecular Formula | C37H52O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BGGBFMRIJOTUOF-XERJKYMNSA-N |
| Fcsp3 | 0.5945945945945946 |
| Logs | -6.556 |
| Rotatable Bond Count | 21.0 |
| Logd | 5.777 |
| Compound Name | methyl (2R,3R,9S)-9-(3-hexadecanoyloxyprop-1-en-2-yl)-5-oxo-2-prop-1-en-2-yl-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),7,11-tetraene-12-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 608.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.371 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 608.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.49475010909091 |
| Inchi | InChI=1S/C37H52O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34(38)42-25-27(4)28-20-21-29-23-32(44-36(29)39)35(26(2)3)33-24-30(37(40)41-5)31(22-28)43-33/h20-21,23-24,28,32,35H,2,4,6-19,22,25H2,1,3,5H3/t28-,32-,35-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)OCC(=C)[C@H]1CC2=C(C=C(O2)[C@@H]([C@H]3C=C(C=C1)C(=O)O3)C(=C)C)C(=O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Glauca (Plant) Rel Props:Source_db:cmaup_ingredients