Glycoside
...
GD140204

Name:
[1-acetyl-5-({4-[(5-{[4,5-dihydroxy-6-(hydroxymethyl)-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-methyloxan-2-yl}oxy)-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:
C51H82O27S

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

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

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

Other Identifiers

Properties
HBA: 27 RingCount: 9
HBD: 13 FractionCSP3: 0.94
AlogP: -3.46 Num_rotatable_bonds: 14
MolWt: 1159.26 Num_heavy_atoms: 79
TPSA: 415.73 NumAromaticRings: 0

Unique Aglycone
AD03115
Formula: C21H32O6S

Smiles:
CC(=O)C1CCC2C3CC(O)C4CC(OS(=O)(=O)O)CCC4(C)C3=CCC12C
HBA: 6 RingCount: 4
HBD: 2 FractionCSP3: 0.86
AlogP: 3.31 Num_rotatable_bonds: 3
MolWt: 412.55 Num_heavy_atoms: 28
TPSA: 100.9 NumAromaticRings: 0

Sugarmoiety
SD01046

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