Glycoside
GD039429
Name:
(2s,3s,4r,5r,6r)-5-amino-2-(aminomethyl)-6-((2r,3r,4r,5s)-5-((1r,2r,3s,5r,6s)-3,5-diamino-2-((2s,3r,4r,5s,6r)-3-amino-4 ,5-dihydroxy-6-(hydroxymethyl)-tetrahydro-2h-pyran-2-yloxy)-6-hydroxycyclohexyloxy)-2-(hydroxymethyl)-4-(2-((r)-piperidi n-3-ylmethylamino)ethoxy)-tetrahydrofuran-3-yloxy)-tetrahydro-2h-pyran-3,4-diolFormula:
C31H61O14N7Smiles:
NC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@@H](N)C[C@@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3N)[C@@H]2OCCNCC2CCCNC2)[C@@H](N)[C@@H](O)[C@H]1OAglycone:
NC1CC(N)C(O)C(O)C1O.OCCNCC1CCCNC1Sugarmoiety:
NC1C(O)OC(CO)C(O)C1O.NCC1OC(OC2C(CO)OC(O)C2O)C(N)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 5 |
| HBD: | 19 | FractionCSP3: | 1.0 |
| AlogP: | -8.25 | Num_rotatable_bonds: | 15 |
| MolWt: | 755.86 | Num_heavy_atoms: | 52 |
| TPSA: | 360.38 | NumAromaticRings: | 0 |
Unique Aglycone
AD00009
Formula: C6H14O3N2
Smiles:
NC1CC(N)C(O)C(O)C1O| HBA: | 5 | RingCount: | 1 |
| HBD: | 7 | FractionCSP3: | 1.0 |
| AlogP: | -2.87 | Num_rotatable_bonds: | 0 |
| MolWt: | 162.19 | Num_heavy_atoms: | 11 |
| TPSA: | 112.73 | NumAromaticRings: | 0 |
AD15511
Formula: C8H18ON2
Smiles:
OCCNCC1CCCNC1| HBA: | 3 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 1.0 |
| AlogP: | -0.43 | Num_rotatable_bonds: | 4 |
| MolWt: | 158.25 | Num_heavy_atoms: | 11 |
| TPSA: | 44.29 | NumAromaticRings: | 0 |
