Glycoside
GD138988
Name:
Betaclamycin MFormula:
C40H53O15NSmiles:
CCC1(O)CC(OC2CC(N(C)C)C(OC3CC(O)C(OC4CCC(O)C(C)O4)C(C)O3)C(C)O2)c2c(O)c3c(c(O)c2C1O)C(=O)c1cccc(O)c1C3=OAglycone:
CC1OC(O)CCC1O.CCC1(O)CC(OC2CC(N(C)C)C(O)C(C)O2)c2c(O)c3c(c(O)c2C1O)C(=O)c1cccc(O)c1C3=OSugarmoiety:
CC1OC(O)CC(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 7 |
| HBD: | 7 | FractionCSP3: | 0.65 |
| AlogP: | 2.43 | Num_rotatable_bonds: | 8 |
| MolWt: | 787.86 | Num_heavy_atoms: | 56 |
| TPSA: | 234.37 | NumAromaticRings: | 2 |
Unique Aglycone
AD00171
Formula: C6H12O3
Smiles:
CC1OC(O)CCC1O| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | -0.14 | Num_rotatable_bonds: | 0 |
| MolWt: | 132.16 | Num_heavy_atoms: | 9 |
| TPSA: | 49.69 | NumAromaticRings: | 0 |
AD50046
Formula: C28H33O10N
Smiles:
CCC1(O)CC(OC2CC(N(C)C)C(O)C(C)O2)c2c(O)c3c(c(O)c2C1O)C(=O)c1cccc(O)c1C3=O| HBA: | 11 | RingCount: | 5 |
| HBD: | 6 | FractionCSP3: | 0.5 |
| AlogP: | 1.64 | Num_rotatable_bonds: | 4 |
| MolWt: | 543.57 | Num_heavy_atoms: | 39 |
| TPSA: | 177.22 | NumAromaticRings: | 2 |
