Glycoside
GD139448
Name:
7-{[4-(dimethylamino)-5-{[4-(dimethylamino)-5-({4-hydroxy-5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-ethyl-1,6,8,10,11-pentahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dioneFormula:
C48H68O17N2Smiles:
CCC1(O)CC(O)c2c(O)c3c(c(O)c2C1OC1CC(N(C)C)C(OC2CC(N(C)C)C(OC4CC(O)C(OC5CCC(O)C(C)O5)C(C)O4)C(C)O2)C(C)O1)C(=O)c1cccc(O)c1C3=OAglycone:
CC1OC(O)CCC1O.CCC1(O)CC(O)c2c(O)c3c(c(O)c2C1OC1CC(N(C)C)C(OC2CC(N(C)C)C(O)C(C)O2)C(C)O1)C(=O)c1cccc(O)c1C3=OSugarmoiety:
CC1OC(O)CC(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 8 |
| HBD: | 7 | FractionCSP3: | 0.71 |
| AlogP: | 2.88 | Num_rotatable_bonds: | 11 |
| MolWt: | 945.07 | Num_heavy_atoms: | 67 |
| TPSA: | 256.07 | 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 |
AD56232
Formula: C36H48O12N2
Smiles:
CCC1(O)CC(O)c2c(O)c3c(c(O)c2C1OC1CC(N(C)C)C(OC2CC(N(C)C)C(O)C(C)O2)C(C)O1)C(=O)c1cccc(O)c1C3=O| HBA: | 14 | RingCount: | 6 |
| HBD: | 6 | FractionCSP3: | 0.61 |
| AlogP: | 2.09 | Num_rotatable_bonds: | 7 |
| MolWt: | 700.78 | Num_heavy_atoms: | 50 |
| TPSA: | 198.92 | NumAromaticRings: | 2 |
