Glycoside
GD117144
Name:
24-({6-[(acetyloxy)methyl]-5-hydroxy-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl}oxy)-N-(2-{[3-(ethylamino)propyl](methyl)amino}ethyl)-23-hydroxy-15-oxononacosanimidic acidFormula:
C57H107O20N3Smiles:
CCCCCC(OC1OC(COC(C)=O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCC(=O)CCCCCCCCCCCCCC(O)=NCCN(C)CCCNCCAglycone:
CCCCCC(O)C(O)CCCCCCCC(=O)CCCCCCCCCCCCCC(O)=NCCN(C)CCCNCC.COC(C)=OSugarmoiety:
OCC1OC(OC2C(O)OC(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 3 |
| HBD: | 12 | FractionCSP3: | 0.95 |
| AlogP: | 2.59 | Num_rotatable_bonds: | 45 |
| MolWt: | 1154.48 | Num_heavy_atoms: | 80 |
| TPSA: | 348.91 | 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 |
AD46661
Formula: C37H75O4N3
Smiles:
CCCCCC(O)C(O)CCCCCCCC(=O)CCCCCCCCCCCCCC(O)=NCCN(C)CCCNCC| HBA: | 7 | RingCount: | 0 |
| HBD: | 4 | FractionCSP3: | 0.95 |
| AlogP: | 8.55 | Num_rotatable_bonds: | 35 |
| MolWt: | 626.02 | Num_heavy_atoms: | 44 |
| TPSA: | 105.39 | NumAromaticRings: | 0 |
