Glycoside
GD125008
Name:
2-(9a,11a-dimethyl-10-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl)-5-hydroxy-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)C1CCC2C3=C(C(=O)CC21C)C1(C)CCC(OC2OC(CO)C(O)C(O)C2O)CC1CC3)C(C)OC1OC(CO)C(O)C(O)C1OAglycone:
CC(C)C(O)(CCC(C(=O)O)C1CCC2C3=C(C(=O)CC21C)C1(C)CCC(O)CC1CC3)C(C)OSugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 6 |
| HBD: | 10 | FractionCSP3: | 0.9 |
| AlogP: | 0.15 | Num_rotatable_bonds: | 13 |
| MolWt: | 814.96 | Num_heavy_atoms: | 57 |
| TPSA: | 273.36 | NumAromaticRings: | 0 |
Unique Aglycone
AD50550
Formula: C29H46O6
Smiles:
CC(C)C(O)(CCC(C(=O)O)C1CCC2C3=C(C(=O)CC21C)C1(C)CCC(O)CC1CC3)C(C)O| HBA: | 6 | RingCount: | 4 |
| HBD: | 4 | FractionCSP3: | 0.86 |
| AlogP: | 4.5 | Num_rotatable_bonds: | 7 |
| MolWt: | 490.68 | Num_heavy_atoms: | 35 |
| TPSA: | 115.06 | NumAromaticRings: | 0 |
