Glycoside
GD127221
Name:
6-[(6-{[6-carboxy-1-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-6,9a,11a-trimethyl-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acidFormula:
C42H68O16Smiles:
CC(C)C(C)C(O)C(O)C(C)C1CCC2C3=C(CCC21C)C1(C)CCC(OC2OC(COC4OC(C(=O)O)C(O)C(O)C4O)C(O)C(O)C2O)C(C)(C(=O)O)C1CC3Aglycone:
CC(C)C(C)C(O)C(O)C(C)C1CCC2C3=C(CCC21C)C1(C)CCC(O)C(C)(C(=O)O)C1CC3Sugarmoiety:
O=C(O)C1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 6 |
| HBD: | 10 | FractionCSP3: | 0.9 |
| AlogP: | 1.16 | Num_rotatable_bonds: | 12 |
| MolWt: | 828.99 | Num_heavy_atoms: | 58 |
| TPSA: | 273.36 | NumAromaticRings: | 0 |
Unique Aglycone
AD46791
Formula: C30H50O5
Smiles:
CC(C)C(C)C(O)C(O)C(C)C1CCC2C3=C(CCC21C)C1(C)CCC(O)C(C)(C(=O)O)C1CC3| HBA: | 5 | RingCount: | 4 |
| HBD: | 4 | FractionCSP3: | 0.9 |
| AlogP: | 5.42 | Num_rotatable_bonds: | 6 |
| MolWt: | 490.73 | Num_heavy_atoms: | 35 |
| TPSA: | 97.99 | NumAromaticRings: | 0 |
