Glycoside
GD116989
Name:
4-{[4-({4-[(5-{[5-amino-3-(2-aminopropanamido)-4-hydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,5-dihydroxyoxan-2-yl}oxy)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-N-[3-({4-[(4-aminobutyl)amino]butyl}amino)propyl]benzamideFormula:
C43H75O18N7Smiles:
CC(N)C(O)=NC1C(OC2C(CO)OC(OC3C(O)COC(OC4C(CO)OC(Oc5ccc(C(=O)NCCCNCCCCNCCCCN)cc5)C4O)C3O)C(O)C2O)OC(C)C(N)C1OAglycone:
CC(N)C(O)=NC1C(O)OC(C)C(N)C1O.NCCCCNCCCCNCCCNC(=O)c1ccc(O)cc1Sugarmoiety:
OCC1OC(OC2C(O)COC(OC3C(CO)OC(O)C3O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 5 |
| HBD: | 18 | FractionCSP3: | 0.81 |
| AlogP: | -5.26 | Num_rotatable_bonds: | 26 |
| MolWt: | 978.1 | Num_heavy_atoms: | 68 |
| TPSA: | 399.49 | NumAromaticRings: | 1 |
Unique Aglycone
AD46250
Formula: C9H19O4N3
Smiles:
CC(N)C(O)=NC1C(O)OC(C)C(N)C1O| HBA: | 7 | RingCount: | 1 |
| HBD: | 7 | FractionCSP3: | 0.89 |
| AlogP: | -1.92 | Num_rotatable_bonds: | 2 |
| MolWt: | 233.27 | Num_heavy_atoms: | 16 |
| TPSA: | 134.32 | NumAromaticRings: | 0 |
AD46570
Formula: C18H32O2N4
Smiles:
NCCCCNCCCCNCCCNC(=O)c1ccc(O)cc1| HBA: | 6 | RingCount: | 1 |
| HBD: | 6 | FractionCSP3: | 0.61 |
| AlogP: | 1.21 | Num_rotatable_bonds: | 14 |
| MolWt: | 336.48 | Num_heavy_atoms: | 24 |
| TPSA: | 99.41 | NumAromaticRings: | 1 |
