3-butyl-6-[(E)-10-[3-[(E)-10-(4-butyl-5,6-dicarboxycyclohex-2-en-1-yl)dec-9-enoyl]oxy-2-[(9E,11E,13E)-octadeca-9,11,13-trienoyl]oxypropoxy]-10-oxodec-1-enyl]cyclohex-4-ene-1,2-dicarboxylic acid
PubChem CID: 5476723
Connections displayed (default: 10).
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| Compound Synonyms | NSC259690, NSC-259690 |
|---|---|
| Topological Polar Surface Area | 228.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 79.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1870.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-butyl-6-[(E)-10-[3-[(E)-10-(4-butyl-5,6-dicarboxycyclohex-2-en-1-yl)dec-9-enoyl]oxy-2-[(9E,11E,13E)-octadeca-9,11,13-trienoyl]oxypropoxy]-10-oxodec-1-enyl]cyclohex-4-ene-1,2-dicarboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 17.3 |
| Molecular Formula | C65H100O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HBKIALJIFFUWAL-UXHQQXGJSA-N |
| Fcsp3 | 0.676923076923077 |
| Logs | -1.032 |
| Rotatable Bond Count | 49.0 |
| Logd | 4.8 |
| Compound Name | 3-butyl-6-[(E)-10-[3-[(E)-10-(4-butyl-5,6-dicarboxycyclohex-2-en-1-yl)dec-9-enoyl]oxy-2-[(9E,11E,13E)-octadeca-9,11,13-trienoyl]oxypropoxy]-10-oxodec-1-enyl]cyclohex-4-ene-1,2-dicarboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1104.71 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1104.71 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 1105.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 5.0 |
| Esol | -14.346506199999999 |
| Inchi | InChI=1S/C65H100O14/c1-4-7-10-11-12-13-14-15-16-17-18-19-24-31-36-43-57(68)79-54(48-77-55(66)41-34-29-25-20-22-27-32-39-52-46-44-50(37-8-5-2)58(62(69)70)60(52)64(73)74)49-78-56(67)42-35-30-26-21-23-28-33-40-53-47-45-51(38-9-6-3)59(63(71)72)61(53)65(75)76/h11-16,32-33,39-40,44-47,50-54,58-61H,4-10,17-31,34-38,41-43,48-49H2,1-3H3,(H,69,70)(H,71,72)(H,73,74)(H,75,76)/b12-11+,14-13+,16-15+,39-32+,40-33+ |
| Smiles | CCCC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C/C1C(C(C(C=C1)CCCC)C(=O)O)C(=O)O)COC(=O)CCCCCCC/C=C/C2C(C(C(C=C2)CCCC)C(=O)O)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 5.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aleurites Cordata (Plant) Rel Props:Source_db:cmaup_ingredients