Glycoside
GD114664
Name:
Cepacidine A1Formula:
C52H85O22N11Smiles:
CCCCCCCCCC(N)CC(O)CC(CC1CC(O)=NC(CO)C(O)=NC(C(O)c2ccc(O)cc2)C(O)=NC(CC(=O)O)C(O)=NC(CO)C(O)=NCC(O)=NCCC(N)C(O)=NC(C(O)C(=N)O)C(O)=N1)OC1OCC(O)C(O)C1OAglycone:
CCCCCCCCCC(N)CC(O)CC(O)CC1CC(O)=NC(CO)C(O)=NC(C(O)c2ccc(O)cc2)C(O)=NC(CC(=O)O)C(O)=NC(CO)C(O)=NCC(O)=NCCC(N)C(O)=NC(C(O)C(=N)O)C(O)=N1Sugarmoiety:
OC1COC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 33 | RingCount: | 3 |
| HBD: | 24 | FractionCSP3: | 0.69 |
| AlogP: | -0.41 | Num_rotatable_bonds: | 24 |
| MolWt: | 1216.31 | Num_heavy_atoms: | 85 |
| TPSA: | 594.67 | NumAromaticRings: | 1 |
Unique Aglycone
AD45196
Formula: C47H77O18N11
Smiles:
CCCCCCCCCC(N)CC(O)CC(O)CC1CC(O)=NC(CO)C(O)=NC(C(O)c2ccc(O)cc2)C(O)=NC(CC(=O)O)C(O)=NC(CO)C(O)=NCC(O)=NCCC(N)C(O)=NC(C(O)C(=N)O)C(O)=N1| HBA: | 29 | RingCount: | 2 |
| HBD: | 22 | FractionCSP3: | 0.66 |
| AlogP: | 1.13 | Num_rotatable_bonds: | 22 |
| MolWt: | 1084.19 | Num_heavy_atoms: | 76 |
| TPSA: | 535.75 | NumAromaticRings: | 1 |
