(1S,2S,3R,9S,17S)-3-hydroxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one
PubChem CID: 12133309
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| Compound Synonyms | CHEMBL3590541 |
|---|---|
| Topological Polar Surface Area | 43.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 422.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2S,3R,9S,17S)-3-hydroxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C15H22N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RAGVUCIHXGJGEQ-QIRZIZBZSA-N |
| Fcsp3 | 0.8 |
| Logs | -0.859 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.148 |
| Compound Name | (1S,2S,3R,9S,17S)-3-hydroxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 262.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.168 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 262.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8508885999999996 |
| Inchi | InChI=1S/C15H22N2O2/c18-12-5-6-13(19)17-9-10-3-1-7-16-8-2-4-11(14(10)16)15(12)17/h5-6,10-12,14-15,18H,1-4,7-9H2/t10-,11-,12+,14-,15-/m0/s1 |
| Smiles | C1C[C@H]2CN3[C@@H]([C@@H]4[C@H]2N(C1)CCC4)[C@@H](C=CC3=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients