Sanjoinine D
PubChem CID: 44566617
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Sanjoinine D, (2S)-2-(dimethylamino)-N-((3S,4S,7S,11R)-11-methoxy-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo(10.2.2)hexadeca-1(14),12,15-trien-4-yl)-3-phenylpropanamide, (2S)-2-(dimethylamino)-N-[(3S,4S,7S,11R)-11-methoxy-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-3-phenylpropanamide, CHEMBL463694, 107462-34-0 |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 836.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S)-2-(dimethylamino)-N-[(3S,4S,7S,11R)-11-methoxy-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-3-phenylpropanamide |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Is Pains | False |
| Molecular Formula | C32H46N4O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BINQKWRSNMBDHS-ZIUUJSQJSA-N |
| Fcsp3 | 0.53125 |
| Rotatable Bond Count | 9.0 |
| Compound Name | Sanjoinine D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 566.347 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 566.347 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 566.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.49179196585366 |
| Inchi | InChI=1S/C32H46N4O5/c1-20(2)17-25-30(37)33-19-27(40-7)23-13-15-24(16-14-23)41-29(21(3)4)28(32(39)34-25)35-31(38)26(36(5)6)18-22-11-9-8-10-12-22/h8-16,20-21,25-29H,17-19H2,1-7H3,(H,33,37)(H,34,39)(H,35,38)/t25-,26-,27-,28-,29-/m0/s1 |
| Smiles | CC(C)C[C@H]1C(=O)NC[C@@H](C2=CC=C(C=C2)O[C@H]([C@@H](C(=O)N1)NC(=O)[C@H](CC3=CC=CC=C3)N(C)C)C(C)C)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients