Glycoside
GD117831
Name:
methyl 4-{[4-(dimethylamino)-5-({4-hydroxy-5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,10,12-pentahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylateFormula:
C42H55O17NSmiles:
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)c2C1C(=O)OC)C(=O)c1c(O)ccc(O)c1C3=OAglycone:
CC1OC(O)CCC1O.CCC1(O)CC(OC2CC(N(C)C)C(O)C(C)O2)c2c(O)c3c(c(O)c2C1C(=O)OC)C(=O)c1c(O)ccc(O)c1C3=OSugarmoiety:
CC1OC(O)CC(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 7 |
| HBD: | 7 | FractionCSP3: | 0.64 |
| AlogP: | 2.36 | Num_rotatable_bonds: | 9 |
| MolWt: | 845.89 | Num_heavy_atoms: | 60 |
| TPSA: | 260.67 | 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 |
AD47035
Formula: C30H35O12N
Smiles:
CCC1(O)CC(OC2CC(N(C)C)C(O)C(C)O2)c2c(O)c3c(c(O)c2C1C(=O)OC)C(=O)c1c(O)ccc(O)c1C3=O| HBA: | 13 | RingCount: | 5 |
| HBD: | 6 | FractionCSP3: | 0.5 |
| AlogP: | 1.57 | Num_rotatable_bonds: | 5 |
| MolWt: | 601.61 | Num_heavy_atoms: | 43 |
| TPSA: | 203.52 | NumAromaticRings: | 2 |
