Glycoside
GD117876
Name:
6-[(9a,11a-dimethyl-1-{1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl}-5-(sulfooxy)-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,11H,11aH-cyclopenta[a]phenanthren-7-yl)oxy]-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acidFormula:
C39H62O16SSmiles:
CC(C)C(C)C1OC1C(C)C1CCC2C3CC(OS(=O)(=O)O)C4CC(OC5OC(C(=O)O)C(O)C(O)C5OC5OCC(O)C(O)C5O)CCC4(C)C3=CCC21CAglycone:
CC(C)C(C)C1OC1C(C)C1CCC2C3CC(OS(=O)(=O)O)C4CC(O)CCC4(C)C3=CCC21CSugarmoiety:
O=C(O)C1OC(O)C(OC2OCC(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 7 |
| HBD: | 7 | FractionCSP3: | 0.92 |
| AlogP: | 1.8 | Num_rotatable_bonds: | 11 |
| MolWt: | 818.98 | Num_heavy_atoms: | 56 |
| TPSA: | 251.5 | NumAromaticRings: | 0 |
Unique Aglycone
AD45799
Formula: C28H46O6S
Smiles:
CC(C)C(C)C1OC1C(C)C1CCC2C3CC(OS(=O)(=O)O)C4CC(O)CCC4(C)C3=CCC21C| HBA: | 6 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.93 |
| AlogP: | 5.42 | Num_rotatable_bonds: | 6 |
| MolWt: | 510.74 | Num_heavy_atoms: | 35 |
| TPSA: | 96.36 | NumAromaticRings: | 0 |
