[(2S)-1-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
PubChem CID: 162860370
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| Topological Polar Surface Area | 152.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2S)-1-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate |
| Prediction Hob | 0.0 |
| Xlogp | 11.6 |
| Molecular Formula | C45H78O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KHVXMSRSPDBNDB-VGWQXDTESA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -1.967 |
| Rotatable Bond Count | 37.0 |
| Logd | 4.644 |
| Compound Name | [(2S)-1-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 778.559 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 778.559 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 779.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -9.5490758 |
| Inchi | InChI=1S/C45H78O10/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(48)54-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)36-52-40(47)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,38-39,42-46,49-51H,3-10,12,14-16,19,21,23-25,27,29-37H2,1-2H3/b13-11-,18-17-,22-20-,28-26-/t38-,39-,42+,43+,44-,45-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Hispidum (Plant) Rel Props:Source_db:cmaup_ingredients