Glycoside
GD129122
Name:
methyl 4-{[4-(dimethylamino)-5-({4-hydroxy-6-methyl-5-[(4-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylateFormula:
C42H53O15NSmiles:
CCC1(O)CC(OC2CC(N(C)C)C(OC3CC(O)C(OC4CC(C)C(=O)CO4)C(C)O3)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)C1C(=O)OCAglycone:
CC1CC(O)OCC1=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: | 0.62 |
| AlogP: | 3.02 | Num_rotatable_bonds: | 9 |
| MolWt: | 811.88 | 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 |
AD52301
Formula: C6H10O3
Smiles:
CC1CC(O)OCC1=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 |
