Glycoside
...
GD152081

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-methyloxan-2-yl)oxy]-9a,11a-dimethyl-1-(6-methyl-4-oxohept-5-en-2-ylidene)-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,11H,11aH-cyclopenta[a]phenanthren-7-yl}oxidanesulfonic acid

Formula:
C57H90O26S

Smiles:
CC(C)=CC(=O)CC(C)=C1CCC2C3CC(OC4OC(C)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(C)OC(O)C4O)C(OC4OC(C)C(O)C(O)C4O)C3O)OC(C)C(O)C2O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 26 RingCount: 9
HBD: 12 FractionCSP3: 0.88
AlogP: -0.39 Num_rotatable_bonds: 15
MolWt: 1223.39 Num_heavy_atoms: 84
TPSA: 395.5 NumAromaticRings: 0

Unique Aglycone
AD60583
Formula: C27H40O6S

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: 0.74
AlogP: 5.35 Num_rotatable_bonds: 5
MolWt: 492.68 Num_heavy_atoms: 34
TPSA: 100.9 NumAromaticRings: 0

Sugarmoiety
SD00265

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