Glycoside
...
GD131472

Name:
[5-({4-[(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4-hydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-3,5-dihydroxy-6-methyloxan-2-yl}oxy)-11-hydroxy-1-(2-hydroxy-6-methyl-4-oxoheptan-2-yl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid

Formula:
C56H92O29S

Smiles:
CC(C)CC(=O)CC(C)(O)C1CCC2C3CC(OC4OC(C)C(O)C(OC5OCC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)C5OC5OC(C)C(O)C(O)C5O)C4O)C4CC(OS(=O)(=O)O)CCC4(C)C3=CC(O)C21C

Aglycone:
CC(C)CC(=O)CC(C)(O)C1CCC2C3CC(O)C4CC(OS(=O)(=O)O)CCC4(C)C3=CC(O)C21C

Sugarmoiety:
CC1OC(OC2C(OC3C(O)C(C)OC(O)C3O)OCC(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C2O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 29 RingCount: 9
HBD: 15 FractionCSP3: 0.95
AlogP: -3.71 Num_rotatable_bonds: 18
MolWt: 1261.39 Num_heavy_atoms: 86
TPSA: 456.19 NumAromaticRings: 0

Unique Aglycone
AD53263
Formula: C27H44O8S

Smiles:
CC(C)CC(=O)CC(C)(O)C1CCC2C3CC(O)C4CC(OS(=O)(=O)O)CCC4(C)C3=CC(O)C21C
HBA: 8 RingCount: 4
HBD: 4 FractionCSP3: 0.89
AlogP: 3.45 Num_rotatable_bonds: 7
MolWt: 528.71 Num_heavy_atoms: 36
TPSA: 141.36 NumAromaticRings: 0

Sugarmoiety
SD00002

CC1OC(OC2C(OC3C(O)C(C)OC(O)C3O)OCC(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C2O)C(O)C(O)C1O