Glycoside
...
GD156194

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

Formula:
C57H94O27S

Smiles:
CC(C)CC(=O)CC(C)C1CCC2C3CC(OC4OC(CO)C(O)C(OC5OC(C)C(OC6OC(C)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=CCC12C

Aglycone:
CC(C)CC(=O)CC(C)C1CCC2C3CC(O)C4CC(OS(=O)(=O)O)CCC4(C)C3=CCC12C

Sugarmoiety:
CC1OC(OC2C(OC3C(C)OC(OC4C(O)C(O)OC(CO)C4O)C(OC4OC(C)C(O)C(O)C4O)C3O)OC(C)C(O)C2O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 27 RingCount: 9
HBD: 13 FractionCSP3: 0.95
AlogP: -1.4 Num_rotatable_bonds: 18
MolWt: 1243.42 Num_heavy_atoms: 85
TPSA: 415.73 NumAromaticRings: 0

Unique Aglycone
AD08065
Formula: C27H44O6S

Smiles:
CC(C)CC(=O)CC(C)C1CCC2C3CC(O)C4CC(OS(=O)(=O)O)CCC4(C)C3=CCC12C
HBA: 6 RingCount: 4
HBD: 2 FractionCSP3: 0.89
AlogP: 5.37 Num_rotatable_bonds: 7
MolWt: 496.71 Num_heavy_atoms: 34
TPSA: 100.9 NumAromaticRings: 0

Sugarmoiety
SD00644

CC1OC(OC2C(OC3C(C)OC(OC4C(O)C(O)OC(CO)C4O)C(OC4OC(C)C(O)C(O)C4O)C3O)OC(C)C(O)C2O)C(O)C(O)C1O