cis-Montacin
PubChem CID: 11433476
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | cis-montacin, CHEMBL444390 |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 799.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S)-2-methyl-4-[(2R,7R,18S)-2,7,18-trihydroxy-18-[(2S,5R)-5-[(1R)-1-hydroxyoctyl]oxolan-2-yl]-5-oxooctadecyl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.9 |
| Molecular Formula | C35H62O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LLIPLAYBUOQFER-GILZBSMMSA-N |
| Fcsp3 | 0.8857142857142857 |
| Logs | -5.429 |
| Rotatable Bond Count | 26.0 |
| Logd | 4.309 |
| Compound Name | cis-Montacin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.444 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.444 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 610.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.277312600000005 |
| Inchi | InChI=1S/C35H62O8/c1-3-4-5-10-14-17-31(39)33-21-22-34(43-33)32(40)18-15-12-9-7-6-8-11-13-16-28(36)25-30(38)20-19-29(37)24-27-23-26(2)42-35(27)41/h23,26,28-29,31-34,36-37,39-40H,3-22,24-25H2,1-2H3/t26-,28+,29+,31+,32-,33+,34-/m0/s1 |
| Smiles | CCCCCCC[C@H]([C@H]1CC[C@H](O1)[C@H](CCCCCCCCCC[C@H](CC(=O)CC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all