[(2S)-2-[8-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 8-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate
PubChem CID: 44583989
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL2304265 |
|---|---|
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2S)-2-[8-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 8-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.6 |
| Molecular Formula | C45H70O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SYJOSMLJXIQXFJ-IVVROMSISA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.262 |
| Rotatable Bond Count | 31.0 |
| Logd | 4.044 |
| Compound Name | [(2S)-2-[8-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 8-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 802.487 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 802.487 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 803.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.5671665999999975 |
| Inchi | InChI=1S/C45H70O12/c1-3-5-13-21-35-32(25-27-37(35)47)19-15-9-7-11-17-23-40(49)54-30-34(31-55-45-44(53)43(52)42(51)39(29-46)57-45)56-41(50)24-18-12-8-10-16-20-33-26-28-38(48)36(33)22-14-6-4-2/h5-6,13-14,25-28,32-36,39,42-46,51-53H,3-4,7-12,15-24,29-31H2,1-2H3/b13-5-,14-6-/t32-,33-,34-,35-,36-,39-,42+,43+,44-,45-/m1/s1 |
| Smiles | CC/C=C\C[C@@H]1[C@@H](C=CC1=O)CCCCCCCC(=O)OC[C@H](CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)OC(=O)CCCCCCC[C@@H]3C=CC(=O)[C@@H]3C/C=C\CC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arabidopsis Thaliana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all