Glycoside
GD114993
Name:
6-[(6-{[4-(butanoyloxy)-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoateFormula:
C44H71O15NSmiles:
CCCC(=O)OC1CC(=O)OC(C)CC=CC=CC(=O)C(C)CC(CC=O)C(OC2OC(C)C(OC3CC(C)(O)C(OC(=O)CC(C)C)C(C)O3)C(N(C)C)C2O)C1OCAglycone:
CC(C)CC(=O)O.CCCC(=O)OC1CC(=O)OC(C)CC=CC=CC(=O)C(C)CC(CC=O)C(O)C1OCSugarmoiety:
CC1OC(O)C(O)C(N(C)C)C1OC1CC(C)(O)C(O)C(C)O1Other Identifiers
Properties
| HBA: | 16 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.8 |
| AlogP: | 4.0 | Num_rotatable_bonds: | 14 |
| MolWt: | 854.04 | Num_heavy_atoms: | 60 |
| TPSA: | 202.89 | 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 |
AD45402
Formula: C24H36O8
Smiles:
CCCC(=O)OC1CC(=O)OC(C)CC=CC=CC(=O)C(C)CC(CC=O)C(O)C1OC| HBA: | 8 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.67 |
| AlogP: | 2.71 | Num_rotatable_bonds: | 6 |
| MolWt: | 452.54 | Num_heavy_atoms: | 32 |
| TPSA: | 116.2 | NumAromaticRings: | 0 |
