methyl (2R,3R,7R,9R)-7-hexadecanoyloxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate
PubChem CID: 163190833
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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 | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (2R,3R,7R,9R)-7-hexadecanoyloxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 11.4 |
| Molecular Formula | C37H54O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DRNIRYCLOQCNIP-LWPVYDEWSA-N |
| Fcsp3 | 0.6486486486486487 |
| Logs | -5.541 |
| Rotatable Bond Count | 20.0 |
| Logd | 5.001 |
| Compound Name | methyl (2R,3R,7R,9R)-7-hexadecanoyloxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.387 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 610.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.57324930909091 |
| Inchi | InChI=1S/C37H54O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-34(38)43-31-22-27(25(2)3)21-30-28(36(39)41-6)23-32(42-30)35(26(4)5)33-24-29(31)37(40)44-33/h23-24,27,31,33,35H,2,4,7-22H2,1,3,5-6H3/t27-,31+,33+,35-/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@H](CC2=C(C=C(O2)[C@@H]([C@H]3C=C1C(=O)O3)C(=C)C)C(=O)OC)C(=C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Glauca (Plant) Rel Props:Source_db:cmaup_ingredients