Glycoside
GD119117
Name:
5-{[4-(dimethylamino)-5-hydroxy-6-{[13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-7-(propanoyloxy)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoateFormula:
C43H71O16NSmiles:
CCC(=O)OC1CC(=O)OC(C)CC2OC2C=CC(O)C(C)CC(CC=O)C(OC2OC(C)C(OC3COC(C)C(OC(=O)CC(C)C)C3(C)O)C(N(C)C)C2O)C1OCAglycone:
CC(C)CC(=O)O.CCC(=O)OC1CC(=O)OC(C)CC2OC2C=CC(O)C(C)CC(CC=O)C(O)C1OCSugarmoiety:
CC1OC(O)C(O)C(N(C)C)C1OC1COC(C)C(O)C1(C)OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 4 |
| HBD: | 3 | FractionCSP3: | 0.86 |
| AlogP: | 2.27 | Num_rotatable_bonds: | 13 |
| MolWt: | 858.03 | Num_heavy_atoms: | 60 |
| TPSA: | 218.58 | NumAromaticRings: | 0 |
Unique Aglycone
AD00281
Formula: C5H10O2
Smiles:
CC(C)CC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.8 |
| AlogP: | 1.12 | Num_rotatable_bonds: | 2 |
| MolWt: | 102.13 | Num_heavy_atoms: | 7 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD02311
Formula: C23H36O9
Smiles:
CCC(=O)OC1CC(=O)OC(C)CC2OC2C=CC(O)C(C)CC(CC=O)C(O)C1OC| HBA: | 9 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.78 |
| AlogP: | 1.33 | Num_rotatable_bonds: | 5 |
| MolWt: | 456.53 | Num_heavy_atoms: | 32 |
| TPSA: | 131.89 | NumAromaticRings: | 0 |
