[(2R,3R)-3-(acetyloxymethyl)-2-(1,3-benzodioxol-5-ylmethyl)-4-(3,4,5-trimethoxyphenyl)butyl] hexadecanoate
PubChem CID: 162855119
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| Topological Polar Surface Area | 98.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 870.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2R,3R)-3-(acetyloxymethyl)-2-(1,3-benzodioxol-5-ylmethyl)-4-(3,4,5-trimethoxyphenyl)butyl] hexadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 11.5 |
| Molecular Formula | C40H60O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VUVQHSGDUUVSJD-HEVIKAOCSA-N |
| Fcsp3 | 0.65 |
| Logs | -7.045 |
| Rotatable Bond Count | 28.0 |
| Logd | 5.298 |
| Compound Name | [(2R,3R)-3-(acetyloxymethyl)-2-(1,3-benzodioxol-5-ylmethyl)-4-(3,4,5-trimethoxyphenyl)butyl] hexadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 684.424 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 684.424 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 684.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.658372689795918 |
| Inchi | InChI=1S/C40H60O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-39(42)47-28-33(22-31-20-21-35-36(24-31)49-29-48-35)34(27-46-30(2)41)23-32-25-37(43-3)40(45-5)38(26-32)44-4/h20-21,24-26,33-34H,6-19,22-23,27-29H2,1-5H3/t33-,34-/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)OC[C@H](CC1=CC2=C(C=C1)OCO2)[C@@H](CC3=CC(=C(C(=C3)OC)OC)OC)COC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bursera Fagaroides (Plant) Rel Props:Source_db:cmaup_ingredients