Glycoside
GD150513
Name:
3-(acetyloxy)-2-[2-(acetyloxy)docosanamido]-1-{[4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-3-acetamidooxan-2-yl]oxy}-20-methylhenicos-6-en-4-yl acetateFormula:
C64H112O16N2Smiles:
CCCCCCCCCCCCCCCCCCCCC(OC(C)=O)C(O)=NC(COC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1N=C(C)O)C(OC(C)=O)C(CC=CCCCCCCCCCCCCC(C)C)OC(C)=OAglycone:
CCCCCCCCCCCCCCCCCCCCC(OC(C)=O)C(O)=NC(CO)C(OC(C)=O)C(CC=CCCCCCCCCCCCCC(C)C)OC(C)=O.COC(C)=OSugarmoiety:
CC(=O)OC1C(O)OC(O)C(N=C(C)O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.84 |
| AlogP: | 14.33 | Num_rotatable_bonds: | 49 |
| MolWt: | 1165.6 | Num_heavy_atoms: | 82 |
| TPSA: | 241.44 | 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 |
AD60115
Formula: C50H93O8N
Smiles:
CCCCCCCCCCCCCCCCCCCCC(OC(C)=O)C(O)=NC(CO)C(OC(C)=O)C(CC=CCCCCCCCCCCCCC(C)C)OC(C)=O| HBA: | 9 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.88 |
| AlogP: | 13.81 | Num_rotatable_bonds: | 42 |
| MolWt: | 836.29 | Num_heavy_atoms: | 59 |
| TPSA: | 131.72 | NumAromaticRings: | 0 |
