(1R,2R,9S,17S)-15-[(1R,2R,9S,12R,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-12-yl]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-6-one
PubChem CID: 149507375
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| Compound Synonyms | CHEMBL4533228 |
|---|---|
| Topological Polar Surface Area | 47.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 965.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2R,9S,17S)-15-[(1R,2R,9S,12R,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-12-yl]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-6-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Is Pains | False |
| Molecular Formula | C30H44N4O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZIEIQNODFJTDAI-PYXOFCQYSA-N |
| Fcsp3 | 0.8666666666666667 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (1R,2R,9S,17S)-15-[(1R,2R,9S,12R,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-12-yl]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.346 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 492.346 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 492.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.416389600000003 |
| Inchi | InChI=1S/C30H44N4O2/c35-27-9-1-7-25-22-6-4-14-32-24(12-11-20(30(22)32)18-33(25)27)21-15-23-26-8-2-10-28(36)34(26)17-19-5-3-13-31(16-21)29(19)23/h16,19-20,22-26,29-30H,1-15,17-18H2/t19-,20-,22+,23+,24+,25+,26+,29-,30-/m0/s1 |
| Smiles | C1C[C@@H]2[C@H]3CCCN4[C@H]3[C@@H](CC[C@@H]4C5=CN6CCC[C@@H]7[C@H]6[C@H](C5)[C@H]8CCCC(=O)N8C7)CN2C(=O)C1 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Alopecuroides (Plant) Rel Props:Source_db:cmaup_ingredients