Glycoside
GD157555
Name:
(6-{[1-acetyl-2-(acetyloxy)-3a,6,6,9b,11a-pentamethyl-7,10-dioxo-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-8-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl)methyl acetateFormula:
C40H54O15Smiles:
CC(=O)OCC1OC(OC2CC3C(=CCC4C3(C)C(=O)CC3(C)C(C(C)=O)C(OC(C)=O)CC43C)C(C)(C)C2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=OAglycone:
CC(=O)OC1CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC2(C)C1C(C)=O.COC(C)=OSugarmoiety:
CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 5 |
| HBD: | 0 | FractionCSP3: | 0.75 |
| AlogP: | 3.55 | Num_rotatable_bonds: | 9 |
| MolWt: | 774.86 | Num_heavy_atoms: | 55 |
| TPSA: | 201.17 | 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 |
AD62282
Formula: C26H36O6
Smiles:
CC(=O)OC1CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC2(C)C1C(C)=O| HBA: | 6 | RingCount: | 4 |
| HBD: | 1 | FractionCSP3: | 0.77 |
| AlogP: | 3.44 | Num_rotatable_bonds: | 2 |
| MolWt: | 444.57 | Num_heavy_atoms: | 32 |
| TPSA: | 97.74 | NumAromaticRings: | 0 |
