Sanjoinine G1
PubChem CID: 10460277
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| Compound Synonyms | Sanjoinine G1, (2S)-2-(dimethylamino)-N-[(3S,4S,7S,11R)-11-hydroxy-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-hydroxy-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, CHEMBL463693, 107462-36-2 |
|---|---|
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 821.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S)-2-(dimethylamino)-N-[(3S,4S,7S,11R)-11-hydroxy-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 | 4.0 |
| Is Pains | False |
| Molecular Formula | C31H44N4O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HEBPXDNWUOXIPK-XLIKFSOKSA-N |
| Fcsp3 | 0.5161290322580645 |
| Rotatable Bond Count | 8.0 |
| Compound Name | Sanjoinine G1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.331 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 552.331 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 552.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.142339200000001 |
| Inchi | InChI=1S/C31H44N4O5/c1-19(2)16-24-29(37)32-18-26(36)22-12-14-23(15-13-22)40-28(20(3)4)27(31(39)33-24)34-30(38)25(35(5)6)17-21-10-8-7-9-11-21/h7-15,19-20,24-28,36H,16-18H2,1-6H3,(H,32,37)(H,33,39)(H,34,38)/t24-,25-,26-,27-,28-/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)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients