Unii-R55SU7FW27
PubChem CID: 10762685
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| Compound Synonyms | TMC-169, UNII-R55SU7FW27, TMC 169, R55SU7FW27, J1.138.912K, 242147-94-0, (3S,13E,19E)-14-Methyl-3-isobutyl-18-hydroxy-10-nor(11)cytochalasa-6,13,19-triene-1,21-dione, 1H-Cycloundec(d)isoindole-1,15(2H)-dione, 3,3a,4,6a,9,10,11,12-octahydro-12-hydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-, (3S,3aR,4S,6aS,7E,13E,15aS)-, CHEMBL472639, ACon0_000449, (1S,3E,9E,11S,14S,15R,16S)-5-Hydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione |
|---|---|
| Topological Polar Surface Area | 66.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 732.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,3E,9E,11S,14S,15R,16S)-5-hydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C24H35NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PBMWGTZJDVBFGK-YJEZAUDRSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.337 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.225 |
| Compound Name | Unii-R55SU7FW27 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 385.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 385.262 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 385.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.3726976 |
| Inchi | InChI=1S/C24H35NO3/c1-14(2)11-20-22-17(5)16(4)13-18-12-15(3)7-6-8-19(26)9-10-21(27)24(18,22)23(28)25-20/h9-10,12-14,17-20,22,26H,6-8,11H2,1-5H3,(H,25,28)/b10-9+,15-12+/t17-,18+,19?,20+,22+,24-/m1/s1 |
| Smiles | C[C@H]1[C@H]2[C@@H](NC(=O)[C@@]23[C@@H](/C=C(/CCCC(/C=C/C3=O)O)\C)C=C1C)CC(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ericameria Laricifolia (Plant) Rel Props:Source_db:cmaup_ingredients