(1'S,2R,3'R,5'S,7'R,10'R,12'R,14'R,15'R,18'R,19'R,22'S,23'R)-10',22'-dihydroxy-7',18'-dimethyl-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: 162911478
Connections displayed (default: 10).
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| Topological Polar Surface Area | 149.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1'S,2R,3'R,5'S,7'R,10'R,12'R,14'R,15'R,18'R,19'R,22'S,23'R)-10',22'-dihydroxy-7',18'-dimethyl-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 | 1.5 |
| Molecular Formula | C31H43NO8S |
| Prediction Swissadme | 0.0 |
| Inchi Key | YLDBWOUPHZGCJG-ASNIGGNDSA-N |
| Fcsp3 | 0.8709677419354839 |
| Logs | -3.364 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.336 |
| Compound Name | (1'S,2R,3'R,5'S,7'R,10'R,12'R,14'R,15'R,18'R,19'R,22'S,23'R)-10',22'-dihydroxy-7',18'-dimethyl-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 | 589.271 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 589.271 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 589.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.322056200000001 |
| Inchi | InChI=1S/C31H43NO8S/c1-17-13-30(32-9-10-41-30)31(36)26(38-17)39-23-12-19-3-4-22-21(28(19,16-33)14-24(23)40-31)5-7-27(2)20(6-8-29(22,27)35)18-11-25(34)37-15-18/h11,16-17,19-24,26,32,35-36H,3-10,12-15H2,1-2H3/t17-,19+,20-,21-,22-,23-,24-,26+,27-,28-,29+,30-,31-/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)O)C)O)NCCS2 |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Narcissiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Asclepias Curassavica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hyperbaena Columbica (Plant) Rel Props:Source_db:cmaup_ingredients