Glycoside
GD114356
Name:
Aclacinomycin YFormula:
C42H51O15NSmiles:
CCC1(O)CC(OC2CC(N(C)C)C(OC3CC(O)C(OC4C=CC(=O)C(C)O4)C(C)O3)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)C1C(=O)OCAglycone:
CC1OC(O)C=CC1=O.CCC1(O)CC(OC2CC(N(C)C)C(O)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)C1C(=O)OCSugarmoiety:
CC1OC(O)CC(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 7 |
| HBD: | 4 | FractionCSP3: | 0.57 |
| AlogP: | 2.93 | Num_rotatable_bonds: | 9 |
| MolWt: | 809.86 | Num_heavy_atoms: | 58 |
| TPSA: | 217.05 | NumAromaticRings: | 2 |
Unique Aglycone
AD00015
Formula: C30H35O10N
Smiles:
CCC1(O)CC(OC2CC(N(C)C)C(O)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)C1C(=O)OC| HBA: | 11 | RingCount: | 5 |
| HBD: | 4 | FractionCSP3: | 0.5 |
| AlogP: | 2.16 | Num_rotatable_bonds: | 5 |
| MolWt: | 569.61 | Num_heavy_atoms: | 41 |
| TPSA: | 163.06 | NumAromaticRings: | 2 |
AD45008
Formula: C6H8O3
Smiles:
CC1OC(O)C=CC1=O| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | -0.15 | Num_rotatable_bonds: | 0 |
| MolWt: | 128.13 | Num_heavy_atoms: | 9 |
| TPSA: | 46.53 | NumAromaticRings: | 0 |
