Glycoside
GD155103
Name:
2-[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-carbamoylhexanamido]propanoic acidFormula:
C39H65O20N9Smiles:
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)=NC(C)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)=NC(C)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: | 29 | RingCount: | 2 |
| HBD: | 17 | FractionCSP3: | 0.74 |
| AlogP: | -0.67 | Num_rotatable_bonds: | 26 |
| MolWt: | 979.99 | Num_heavy_atoms: | 68 |
| TPSA: | 491.16 | 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 |
AD54626
Formula: C21H37O9N7
Smiles:
CC(O)C(O)=NC(C)C(O)=NC(CCC(O)=NC(CCCC(N)C(=N)O)C(O)=NC(C)C(=O)O)C(=N)O| HBA: | 16 | RingCount: | 0 |
| HBD: | 12 | FractionCSP3: | 0.67 |
| AlogP: | 1.14 | Num_rotatable_bonds: | 17 |
| MolWt: | 531.57 | Num_heavy_atoms: | 37 |
| TPSA: | 302.07 | NumAromaticRings: | 0 |
