(2S,3S,6R)-6-[11-[8-[9-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]nonyl]-1,2,3,5,8,8a-hexahydroindolizin-6-yl]undecyl]-2-methylpiperidin-3-ol
PubChem CID: 5318731
Connections displayed (default: 10).
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| Topological Polar Surface Area | 67.8 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 804.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S,3S,6R)-6-[11-[8-[9-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]nonyl]-1,2,3,5,8,8a-hexahydroindolizin-6-yl]undecyl]-2-methylpiperidin-3-ol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 10.4 |
| Is Pains | False |
| Molecular Formula | C40H75N3O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CXJRPTPMONQAAD-TWELVPRFSA-N |
| Fcsp3 | 0.95 |
| Rotatable Bond Count | 22.0 |
| Compound Name | (2S,3S,6R)-6-[11-[8-[9-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]nonyl]-1,2,3,5,8,8a-hexahydroindolizin-6-yl]undecyl]-2-methylpiperidin-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 629.586 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 629.586 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 630.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.821165800000001 |
| Inchi | InChI=1S/C40H75N3O2/c1-32-39(44)27-25-36(41-32)22-17-13-9-5-3-4-7-11-15-20-34-30-35(38-24-19-29-43(38)31-34)21-16-12-8-6-10-14-18-23-37-26-28-40(45)33(2)42-37/h30,32-33,35-42,44-45H,3-29,31H2,1-2H3/t32-,33-,35?,36+,37+,38?,39-,40-/m0/s1 |
| Smiles | C[C@H]1[C@H](CC[C@H](N1)CCCCCCCCCCCC2=CC(C3CCCN3C2)CCCCCCCCC[C@@H]4CC[C@@H]([C@@H](N4)C)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Prosopis Juliflora (Plant) Rel Props:Source_db:cmaup_ingredients