Lipidyl Pseudopterane A
PubChem CID: 44563511
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| Compound Synonyms | LIPIDYL PSEUDOPTERANE A, methyl (2R,3R,7R,8R,9R)-7-hexadecanoyloxy-8-hydroxy-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, methyl (2R,3R,7R,8R,9R)-7-hexadecanoyloxy-8-hydroxy-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, CHEMBL508425, BDBM50479389 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (2R,3R,7R,8R,9R)-7-hexadecanoyloxy-8-hydroxy-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 | 10.4 |
| Molecular Formula | C37H54O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VBMMZFOCKDLDJI-LTCBTEPNSA-N |
| Fcsp3 | 0.6486486486486487 |
| Logs | -6.356 |
| Rotatable Bond Count | 20.0 |
| Logd | 5.269 |
| Compound Name | Lipidyl Pseudopterane A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 626.382 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 626.382 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 626.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.053174422222224 |
| Inchi | InChI=1S/C37H54O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(38)45-35-28-23-31(44-37(28)41)33(25(4)5)30-22-27(36(40)42-6)29(43-30)21-26(24(2)3)34(35)39/h22-23,26,31,33-35,39H,2,4,7-21H2,1,3,5-6H3/t26-,31-,33+,34-,35-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H]([C@H](CC2=C(C=C(O2)[C@@H]([C@H]3C=C1C(=O)O3)C(=C)C)C(=O)OC)C(=C)C)O |
| 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