Glycoside
GD126538
Name:
Cepacidine A2Formula:
C52H85O21N11Smiles:
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(CC(=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(CC(=N)O)C(O)=N1Sugarmoiety:
OC1COC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 32 | RingCount: | 3 |
| HBD: | 23 | FractionCSP3: | 0.69 |
| AlogP: | 0.62 | Num_rotatable_bonds: | 24 |
| MolWt: | 1200.31 | Num_heavy_atoms: | 84 |
| TPSA: | 574.44 | NumAromaticRings: | 1 |
Unique Aglycone
AD51213
Formula: C47H77O17N11
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(CC(=N)O)C(O)=N1| HBA: | 28 | RingCount: | 2 |
| HBD: | 21 | FractionCSP3: | 0.66 |
| AlogP: | 2.16 | Num_rotatable_bonds: | 22 |
| MolWt: | 1068.19 | Num_heavy_atoms: | 75 |
| TPSA: | 515.52 | NumAromaticRings: | 1 |
