Glycoside
GD128260
Name:
4-{[4-(dimethylamino)-5-({4-hydroxy-6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl acetateFormula:
C42H53O16NSmiles:
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)c2C1OC(C)=O)C(=O)c1cccc(O)c1C3=OAglycone:
CC1OC(O)CCC1=O.CCC1(O)CC(OC2CC(N(C)C)C(O)C(C)O2)c2c(O)c3c(c(O)c2C1OC(C)=O)C(=O)c1cccc(O)c1C3=OSugarmoiety:
CC1OC(O)CC(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 7 |
| HBD: | 5 | FractionCSP3: | 0.62 |
| AlogP: | 3.21 | Num_rotatable_bonds: | 9 |
| MolWt: | 827.88 | Num_heavy_atoms: | 59 |
| TPSA: | 237.28 | NumAromaticRings: | 2 |
Unique Aglycone
AD00014
Formula: C6H10O3
Smiles:
CC1OC(O)CCC1=O| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.83 |
| AlogP: | 0.07 | Num_rotatable_bonds: | 0 |
| MolWt: | 130.14 | Num_heavy_atoms: | 9 |
| TPSA: | 46.53 | NumAromaticRings: | 0 |
AD45241
Formula: C30H35O11N
Smiles:
CCC1(O)CC(OC2CC(N(C)C)C(O)C(C)O2)c2c(O)c3c(c(O)c2C1OC(C)=O)C(=O)c1cccc(O)c1C3=O| HBA: | 12 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.5 |
| AlogP: | 2.21 | Num_rotatable_bonds: | 5 |
| MolWt: | 585.61 | Num_heavy_atoms: | 42 |
| TPSA: | 183.29 | NumAromaticRings: | 2 |
