4-[(1R,8S,10R)-10-[(1R)-1,2-dihydroxyethyl]-5-formyl-8-(hydroxymethyl)-9,11-dioxa-4-azatricyclo[6.2.1.02,6]undeca-2,5-dien-4-yl]butanoic acid
PubChem CID: 71681275
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 138.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 516.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 4-[(1R,8S,10R)-10-[(1R)-1,2-dihydroxyethyl]-5-formyl-8-(hydroxymethyl)-9,11-dioxa-4-azatricyclo[6.2.1.02,6]undeca-2,5-dien-4-yl]butanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -2.3 |
| Molecular Formula | C16H21NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LXADGGJDOWKFNH-MIGQKNRLSA-N |
| Fcsp3 | 0.625 |
| Logs | -1.4 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.522 |
| Compound Name | 4-[(1R,8S,10R)-10-[(1R)-1,2-dihydroxyethyl]-5-formyl-8-(hydroxymethyl)-9,11-dioxa-4-azatricyclo[6.2.1.02,6]undeca-2,5-dien-4-yl]butanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 355.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 355.127 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 355.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.1826266000000004 |
| Inchi | InChI=1S/C16H21NO8/c18-6-11-9-4-16(8-20)24-14(15(25-16)12(21)7-19)10(9)5-17(11)3-1-2-13(22)23/h5-6,12,14-15,19-21H,1-4,7-8H2,(H,22,23)/t12-,14-,15-,16+/m1/s1 |
| Smiles | C1C2=C(N(C=C2[C@@H]3[C@H](O[C@]1(O3)CO)[C@@H](CO)O)CCCC(=O)O)C=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ranunculus Ternatus (Plant) Rel Props:Source_db:cmaup_ingredients