Glycoside
GD039373
Name:
n-{3-[4-(3-amino-propyl)-piperazin-1-yl]-propyl}-3-(2-thiophen-2-yl-acetylamino)-5-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-benzamideFormula:
C29H43O8N5SSmiles:
NCCCN1CCN(CCCNC(=O)c2cc(NC(=O)Cc3cccs3)cc(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c2)CC1Aglycone:
NCCCN1CCN(CCCNC(=O)c2cc(O)cc(NC(=O)Cc3cccs3)c2)CC1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 4 |
| HBD: | 8 | FractionCSP3: | 0.59 |
| AlogP: | -0.81 | Num_rotatable_bonds: | 14 |
| MolWt: | 621.76 | Num_heavy_atoms: | 43 |
| TPSA: | 190.08 | NumAromaticRings: | 2 |
Unique Aglycone
AD24378
Formula: C23H33O3N5S
Smiles:
NCCCN1CCN(CCCNC(=O)c2cc(O)cc(NC(=O)Cc3cccs3)c2)CC1| HBA: | 8 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.48 |
| AlogP: | 1.72 | Num_rotatable_bonds: | 11 |
| MolWt: | 459.62 | Num_heavy_atoms: | 32 |
| TPSA: | 110.93 | NumAromaticRings: | 2 |
