Glycoside
GD133615
Name:
[(2S)-2-Hexadecanoyloxy-3-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-4-Hexadecanoyloxy-3,5-Dihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxymethyl]-3,4,5-Trihydroxy-Tetrahydropyran-2-Yl]Oxy-Propyl] (9E,12E,15E)-Octadeca-9,12,15-TrienoateFormula:
C65H116O16Smiles:
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(OC(=O)CCCCCCCCCCCCCCC)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCAglycone:
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC(=O)OSugarmoiety:
OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 2 |
| HBD: | 6 | FractionCSP3: | 0.86 |
| AlogP: | 12.19 | Num_rotatable_bonds: | 52 |
| MolWt: | 1153.63 | Num_heavy_atoms: | 81 |
| TPSA: | 237.2 | NumAromaticRings: | 0 |
Unique Aglycone
AD00263
Formula: C16H32O2
Smiles:
CCCCCCCCCCCCCCCC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.94 |
| AlogP: | 5.55 | Num_rotatable_bonds: | 14 |
| MolWt: | 256.43 | Num_heavy_atoms: | 18 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD10108
Formula: C37H66O5
Smiles:
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC| HBA: | 5 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.78 |
| AlogP: | 10.5 | Num_rotatable_bonds: | 31 |
| MolWt: | 590.93 | Num_heavy_atoms: | 42 |
| TPSA: | 72.83 | NumAromaticRings: | 0 |
