(2E,4E,6E,8E,10E,12E,14E,16E,18E)-20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoate
PubChem CID: 25246190
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 66.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 817.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,4E,6E,8E,10E,12E,14E,16E,18E)-20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoate |
| Prediction Hob | 0.0 |
| Xlogp | 8.2 |
| Molecular Formula | C25H29O4- |
| Prediction Swissadme | 0.0 |
| Inchi Key | RAFGELQLHMBRHD-IFNPSABLSA-M |
| Fcsp3 | 0.2 |
| Logs | -5.518 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.571 |
| Compound Name | (2E,4E,6E,8E,10E,12E,14E,16E,18E)-20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 393.207 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 393.207 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 393.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 9.0 |
| Esol | -7.1166186 |
| Inchi | InChI=1S/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)/p-1/b7-6+,12-8+,13-9+,18-16+,19-17+,20-10+,21-11+,22-14+,23-15+ |
| Smiles | C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)OC)/C=C/C=C(\C)/C=C/C(=O)[O-] |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 9.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bixa Orellana (Plant) Rel Props:Source_db:cmaup_ingredients