Glycoside
GD155486
Name:
2-{[1-(5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}-5-hydroxy-4-(octadeca-9,12,15-trienoyloxy)oxan-3-yl 3-methoxybenzoateFormula:
C60H92O8Smiles:
CCC=CCC=CCC=CCCCCCCCC(=O)OC1C(O)COC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)CCC(CC)C(C)C)CCC43)C2)C1OC(=O)c1cccc(OC)c1Aglycone:
CCC(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C.CCC=CCC=CCC=CCCCCCCCC(=O)O.COc1cccc(C(=O)O)c1Sugarmoiety:
OC1COC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 8 | RingCount: | 6 |
| HBD: | 1 | FractionCSP3: | 0.73 |
| AlogP: | 14.5 | Num_rotatable_bonds: | 25 |
| MolWt: | 941.39 | Num_heavy_atoms: | 68 |
| TPSA: | 100.52 | NumAromaticRings: | 1 |
Unique Aglycone
AD01460
Formula: C29H50O
Smiles:
CCC(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C| HBA: | 1 | RingCount: | 4 |
| HBD: | 1 | FractionCSP3: | 0.93 |
| AlogP: | 8.02 | Num_rotatable_bonds: | 6 |
| MolWt: | 414.72 | Num_heavy_atoms: | 30 |
| TPSA: | 20.23 | NumAromaticRings: | 0 |
AD13352
Formula: C8H8O3
Smiles:
COc1cccc(C(=O)O)c1| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.12 |
| AlogP: | 1.39 | Num_rotatable_bonds: | 2 |
| MolWt: | 152.15 | Num_heavy_atoms: | 11 |
| TPSA: | 46.53 | NumAromaticRings: | 1 |
AD20551
Formula: C18H30O2
Smiles:
CCC=CCC=CCC=CCCCCCCCC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.61 |
| AlogP: | 5.66 | Num_rotatable_bonds: | 13 |
| MolWt: | 278.44 | Num_heavy_atoms: | 20 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
