Glycoside
GD122504
Name:
2-(4-{2-[2-({2-[(acetyloxy)methyl]-5-acetamido-3-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxyoxan-4-yl}oxy)propanamido]propanamido}-4-carbamoylbutanamido)-6-amino-6-carbamoylhexanoic acidFormula:
C36H60O19N8Smiles:
CC(=O)OCC1OC(O)C(N=C(C)O)C(OC(C)C(O)=NC(C)C(O)=NC(CCC(O)=NC(CCCC(N)C(=N)O)C(=O)O)C(=N)O)C1OC1OC(CO)C(O)C(O)C1N=C(C)OAglycone:
CC(O)C(O)=NC(C)C(O)=NC(CCC(O)=NC(CCCC(N)C(=N)O)C(=O)O)C(=N)O.COC(C)=OSugarmoiety:
CC(O)=NC1C(O)OC(O)C(OC2OC(CO)C(O)C(O)C2N=C(C)O)C1OOther Identifiers
Properties
| HBA: | 27 | RingCount: | 2 |
| HBD: | 16 | FractionCSP3: | 0.75 |
| AlogP: | -1.02 | Num_rotatable_bonds: | 24 |
| MolWt: | 908.91 | Num_heavy_atoms: | 63 |
| TPSA: | 458.57 | NumAromaticRings: | 0 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD49372
Formula: C18H32O8N6
Smiles:
CC(O)C(O)=NC(C)C(O)=NC(CCC(O)=NC(CCCC(N)C(=N)O)C(=O)O)C(=N)O| HBA: | 14 | RingCount: | 0 |
| HBD: | 11 | FractionCSP3: | 0.67 |
| AlogP: | 0.8 | Num_rotatable_bonds: | 15 |
| MolWt: | 460.49 | Num_heavy_atoms: | 32 |
| TPSA: | 269.48 | NumAromaticRings: | 0 |
