Glycoside
GD114729
Name:
4-{[4-(dimethylamino)-5-({4-hydroxy-5-[(3-hydroxy-6-methyl-5-oxooxan-2-yl)oxy]-6-methyloxan-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:
C42H53O17NSmiles:
CCC1(O)CC(OC2CC(N(C)C)C(OC3CC(O)C(OC4OC(C)C(=O)CC4O)C(C)O3)C(C)O2)c2c(O)c3c(c(O)c2C1OC(C)=O)C(=O)c1cccc(O)c1C3=OAglycone:
CC1OC(O)C(O)CC1=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: | 18 | RingCount: | 7 |
| HBD: | 6 | FractionCSP3: | 0.62 |
| AlogP: | 2.18 | Num_rotatable_bonds: | 9 |
| MolWt: | 843.88 | Num_heavy_atoms: | 60 |
| TPSA: | 257.51 | NumAromaticRings: | 2 |
Unique Aglycone
AD45240
Formula: C6H10O4
Smiles:
CC1OC(O)C(O)CC1=O| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.83 |
| AlogP: | -0.96 | Num_rotatable_bonds: | 0 |
| MolWt: | 146.14 | Num_heavy_atoms: | 10 |
| TPSA: | 66.76 | 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 |
