Glycoside
GD122947
Name:
5-hydroxy-2-(2-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,11H,11aH-cyclopenta[a]phenanthren-1-yl)-6-methyl-5-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)heptanoic acidFormula:
C41H66O16Smiles:
CC(C)C(O)(CCC(C(=O)O)C1C(O)CC2C3=CCC4CC(OC5OC(CO)C(O)C(O)C5O)CCC4(C)C3=CCC21C)C(C)OC1OC(CO)C(O)C(O)C1OAglycone:
CC(C)C(O)(CCC(C(=O)O)C1C(O)CC2C3=CCC4CC(O)CCC4(C)C3=CCC21C)C(C)OSugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 6 |
| HBD: | 11 | FractionCSP3: | 0.88 |
| AlogP: | -0.29 | Num_rotatable_bonds: | 13 |
| MolWt: | 814.96 | Num_heavy_atoms: | 57 |
| TPSA: | 276.52 | NumAromaticRings: | 0 |
Unique Aglycone
AD49587
Formula: C29H46O6
Smiles:
CC(C)C(O)(CCC(C(=O)O)C1C(O)CC2C3=CCC4CC(O)CCC4(C)C3=CCC21C)C(C)O| HBA: | 6 | RingCount: | 4 |
| HBD: | 5 | FractionCSP3: | 0.83 |
| AlogP: | 4.07 | Num_rotatable_bonds: | 7 |
| MolWt: | 490.68 | Num_heavy_atoms: | 35 |
| TPSA: | 118.22 | NumAromaticRings: | 0 |
