(1'S,2S,3'R,5'S,7'R,10'R,12'R,14'R,15'S,18'R,19'S,22'S,23'R)-10'-hydroxy-22'-(hydroxymethyl)-7',18'-dimethyl-4-oxo-19'-(5-oxo-2H-furan-3-yl)spiro[1,3-thiazolidine-2,9'-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane]-14'-carbaldehyde
PubChem CID: 44387904
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| Compound Synonyms | CHEMBL368047 |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1'S,2S,3'R,5'S,7'R,10'R,12'R,14'R,15'S,18'R,19'S,22'S,23'R)-10'-hydroxy-22'-(hydroxymethyl)-7',18'-dimethyl-4-oxo-19'-(5-oxo-2H-furan-3-yl)spiro[1,3-thiazolidine-2,9'-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane]-14'-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C32H43NO9S |
| Prediction Swissadme | 0.0 |
| Inchi Key | JENFELCBBWGKDL-DMHYMSEJSA-N |
| Fcsp3 | 0.84375 |
| Logs | -4.293 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.191 |
| Compound Name | (1'S,2S,3'R,5'S,7'R,10'R,12'R,14'R,15'S,18'R,19'S,22'S,23'R)-10'-hydroxy-22'-(hydroxymethyl)-7',18'-dimethyl-4-oxo-19'-(5-oxo-2H-furan-3-yl)spiro[1,3-thiazolidine-2,9'-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane]-14'-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 617.266 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 617.266 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 617.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.782518200000002 |
| Inchi | InChI=1S/C32H43NO9S/c1-17-11-31(33-25(36)14-43-31)32(38)27(40-17)41-23-10-19-3-4-22-21(29(19,15-34)12-24(23)42-32)5-7-28(2)20(6-8-30(22,28)16-35)18-9-26(37)39-13-18/h9,15,17,19-24,27,35,38H,3-8,10-14,16H2,1-2H3,(H,33,36)/t17-,19+,20-,21+,22-,23-,24-,27+,28-,29-,30+,31+,32-/m1/s1 |
| Smiles | C[C@@H]1C[C@]2([C@]3([C@@H](O1)O[C@@H]4C[C@@H]5CC[C@@H]6[C@@H]([C@]5(C[C@H]4O3)C=O)CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)CO)C)O)NC(=O)CS2 |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calotropis Procera (Plant) Rel Props:Source_db:cmaup_ingredients