Glycoside
GD143145
Name:
6-[(6-{[4-(acetyloxy)-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-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 pentanoateFormula:
C42H69O15NSmiles:
CCCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(CC=O)CC(C)C(O)C=CC=CCC(C)OC(=O)CC(OC(C)=O)C3OC)C(O)C2N(C)C)CC1(C)OAglycone:
CCCCC(=O)O.COC1C(OC(C)=O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)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: | 0.81 |
| AlogP: | 3.16 | Num_rotatable_bonds: | 13 |
| MolWt: | 828.01 | Num_heavy_atoms: | 58 |
| TPSA: | 206.05 | NumAromaticRings: | 0 |
Unique Aglycone
AD01564
Formula: C5H10O2
Smiles:
CCCCC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.8 |
| AlogP: | 1.26 | Num_rotatable_bonds: | 3 |
| MolWt: | 102.13 | Num_heavy_atoms: | 7 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD04097
Formula: C22H34O8
Smiles:
COC1C(OC(C)=O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1O| HBA: | 8 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.68 |
| AlogP: | 1.72 | Num_rotatable_bonds: | 4 |
| MolWt: | 426.51 | Num_heavy_atoms: | 30 |
| TPSA: | 119.36 | NumAromaticRings: | 0 |
