[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-(4-methyl-2,5-dioxopyrrol-3-yl)propanoate
PubChem CID: 118721518
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3356396, BDBM50041384 |
|---|---|
| Topological Polar Surface Area | 72.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 705.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-(4-methyl-2,5-dioxopyrrol-3-yl)propanoate |
| Prediction Hob | 0.0 |
| Target Id | NPT1210, NPT178, NPT911 |
| Xlogp | 8.4 |
| Molecular Formula | C28H47NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HGGYIQWUUJPSKB-MRIFWDATSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.702 |
| Rotatable Bond Count | 18.0 |
| Logd | 6.673 |
| Compound Name | [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-(4-methyl-2,5-dioxopyrrol-3-yl)propanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 461.351 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 461.351 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 461.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.812759400000003 |
| Inchi | InChI=1S/C28H47NO4/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)18-19-33-26(30)17-16-25-24(6)27(31)29-28(25)32/h18,20-22H,7-17,19H2,1-6H3,(H,29,31,32)/b23-18+/t21-,22-/m1/s1 |
| Smiles | CC1=C(C(=O)NC1=O)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caulerpa Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients