[2-[8-[4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] 8-[4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate
PubChem CID: 73346854
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL2368592 |
|---|---|
| Topological Polar Surface Area | 265.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1630.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [2-[8-[4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] 8-[4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C51H80O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JFTWMYLCKKDOGZ-UYNIVNPTSA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -4.132 |
| Rotatable Bond Count | 34.0 |
| Logd | 3.256 |
| Compound Name | [2-[8-[4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] 8-[4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 964.54 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 964.54 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 965.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.0199408000000005 |
| Inchi | InChI=1S/C51H80O17/c1-3-5-13-21-36-33(25-27-38(36)53)19-15-9-7-11-17-23-42(55)63-30-35(66-43(56)24-18-12-8-10-16-20-34-26-28-39(54)37(34)22-14-6-4-2)31-64-50-49(62)47(60)45(58)41(68-50)32-65-51-48(61)46(59)44(57)40(29-52)67-51/h5-6,13-14,25-28,33-37,40-41,44-52,57-62H,3-4,7-12,15-24,29-32H2,1-2H3/b13-5-,14-6-/t33?,34?,35?,36?,37?,40-,41-,44+,45+,46+,47+,48-,49-,50-,51+/m1/s1 |
| Smiles | CC/C=C\CC1C(C=CC1=O)CCCCCCCC(=O)OCC(CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)OC(=O)CCCCCCCC4C=CC(=O)C4C/C=C\CC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arabidopsis Lyrata (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Arabidopsis Multiflorum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Arabidopsis Thaliana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all