Glycoside
GD121706
Name:
N-{6-[(acetyloxy)methyl]-4,5-dihydroxy-2-({1-[(18-hydroxy-9-methyloctadecyl)oxy]-3-{[3,4,5-tris(acetyloxy)oxan-2-yl]oxy}propan-2-yl}oxy)oxan-3-yl}ethanimidic acidFormula:
C43H75O17NSmiles:
CC(=O)OCC1OC(OC(COCCCCCCCCC(C)CCCCCCCCCO)COC2OCC(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(N=C(C)O)C(O)C1OAglycone:
CC(CCCCCCCCCO)CCCCCCCCOCC(O)CO.COC(C)=OSugarmoiety:
CC(=O)OC1COC(O)C(OC(C)=O)C1OC(C)=O.CC(O)=NC1C(O)OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 2 |
| HBD: | 4 | FractionCSP3: | 0.88 |
| AlogP: | 4.39 | Num_rotatable_bonds: | 31 |
| MolWt: | 878.06 | Num_heavy_atoms: | 61 |
| TPSA: | 244.63 | NumAromaticRings: | 0 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD02040
Formula: C22H46O4
Smiles:
CC(CCCCCCCCCO)CCCCCCCCOCC(O)CO| HBA: | 4 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 1.0 |
| AlogP: | 4.84 | Num_rotatable_bonds: | 21 |
| MolWt: | 374.61 | Num_heavy_atoms: | 26 |
| TPSA: | 69.92 | NumAromaticRings: | 0 |
