(2S)-2-methyl-4-[(2S,8S,13S)-2,8,13-triazido-13-[(2R,5R)-5-[(1S)-1-azidotridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
PubChem CID: 145969612
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| Compound Synonyms | CHEMBL4218183 |
|---|---|
| Topological Polar Surface Area | 93.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S)-2-methyl-4-[(2S,8S,13S)-2,8,13-triazido-13-[(2R,5R)-5-[(1S)-1-azidotridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 14.6 |
| Molecular Formula | C35H60N12O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DNASYEJYROGKNP-KSSUEACPSA-N |
| Fcsp3 | 0.9142857142857144 |
| Logs | -7.972 |
| Rotatable Bond Count | 30.0 |
| Logd | 5.738 |
| Compound Name | (2S)-2-methyl-4-[(2S,8S,13S)-2,8,13-triazido-13-[(2R,5R)-5-[(1S)-1-azidotridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 696.491 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 696.491 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 696.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.410565199999999 |
| Inchi | InChI=1S/C35H60N12O3/c1-3-4-5-6-7-8-9-10-11-15-21-31(42-46-38)33-23-24-34(50-33)32(43-47-39)22-17-16-19-29(40-44-36)18-13-12-14-20-30(41-45-37)26-28-25-27(2)49-35(28)48/h25,27,29-34H,3-24,26H2,1-2H3/t27-,29-,30-,31-,32-,33+,34+/m0/s1 |
| Smiles | CCCCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H](CCCC[C@H](CCCCC[C@@H](CC2=C[C@@H](OC2=O)C)N=[N+]=[N-])N=[N+]=[N-])N=[N+]=[N-])N=[N+]=[N-] |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asimina Triloba (Plant) Rel Props:Source_db:cmaup_ingredients