Glycoside
GD138253
Name:
6-[(6-{[4-(acetyloxy)-7-(2-hydroxyethyl)-5-methoxy-9,16-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl propanoateFormula:
C40H65O15NSmiles:
CCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(CCO)CC(C)C(=O)C=CC=CCC(C)OC(=O)CC(OC(C)=O)C3OC)C(O)C2N(C)C)CC1(C)OAglycone:
CCC(=O)O.COC1C(OC(C)=O)CC(=O)OC(C)CC=CC=CC(=O)C(C)CC(CCO)C1OSugarmoiety:
CC1OC(O)C(O)C(N(C)C)C1OC1CC(C)(O)C(O)C(C)O1Other Identifiers
Properties
| HBA: | 16 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.8 |
| AlogP: | 2.38 | Num_rotatable_bonds: | 11 |
| MolWt: | 799.95 | Num_heavy_atoms: | 56 |
| TPSA: | 206.05 | NumAromaticRings: | 0 |
Unique Aglycone
AD00155
Formula: C3H6O2
Smiles:
CCC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.67 |
| AlogP: | 0.48 | Num_rotatable_bonds: | 1 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD55826
Formula: C22H34O8
Smiles:
COC1C(OC(C)=O)CC(=O)OC(C)CC=CC=CC(=O)C(C)CC(CCO)C1O| HBA: | 8 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.68 |
| AlogP: | 1.73 | Num_rotatable_bonds: | 4 |
| MolWt: | 426.51 | Num_heavy_atoms: | 30 |
| TPSA: | 119.36 | NumAromaticRings: | 0 |
