[1-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-icos-9-enoate
PubChem CID: 5317678
Connections displayed (default: 10).
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| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 601.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [1-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-icos-9-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C29H54O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MZLYJJPXHZENRC-IEGVYWGYSA-N |
| Fcsp3 | 0.896551724137931 |
| Logs | -3.723 |
| Rotatable Bond Count | 24.0 |
| Logd | 3.344 |
| Compound Name | [1-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-icos-9-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 546.377 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 546.377 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 546.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.287200400000003 |
| Inchi | InChI=1S/C29H54O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(32)37-23(20-30)22-36-29-28(35)27(34)26(33)24(21-31)38-29/h11-12,23-24,26-31,33-35H,2-10,13-22H2,1H3/b12-11-/t23?,24-,26-,27+,28-,29-/m1/s1 |
| Smiles | CCCCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phlomis Umbrosa (Plant) Rel Props:Source_db:cmaup_ingredients