(1R,2R,9S,17S)-11-[(1R,2R,9S,14S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-14-yl]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-10-en-6-one
PubChem CID: 155544161
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| Compound Synonyms | CHEMBL4526503 |
|---|---|
| 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)-11-[(1R,2R,9S,14S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-14-yl]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-10-en-6-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Is Pains | False |
| Molecular Formula | C30H44N4O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SVARGOXDJHAGJN-ARYDGDJYSA-N |
| Fcsp3 | 0.8666666666666667 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (1R,2R,9S,17S)-11-[(1R,2R,9S,14S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-14-yl]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-10-en-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.346 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| 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 | -4.1265896000000035 |
| Inchi | InChI=1S/C30H44N4O2/c35-27-9-2-8-26-23-11-12-24(32-14-3-5-19(30(23)32)17-33(26)27)20-15-21-18-34-25(7-1-10-28(34)36)22-6-4-13-31(16-20)29(21)22/h15,19,21-26,29-30H,1-14,16-18H2/t19-,21-,22+,23+,24-,25+,26+,29-,30-/m0/s1 |
| Smiles | C1C[C@@H]2[C@H]3CCCN4[C@H]3[C@H](CN2C(=O)C1)C=C(C4)[C@@H]5CC[C@@H]6[C@H]7CCCC(=O)N7C[C@H]8[C@@H]6N5CCC8 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Alopecuroides (Plant) Rel Props:Source_db:cmaup_ingredients