Glycoside
...
GD117339

Name:
{5-[(4-{[5-({3-[(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-3,4-dihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl)oxy]-1-(2-hydroxy-6-methylhept-3-en-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:
C62H102O31S

Smiles:
CC(C)CC=CC(C)(O)C1CCC2C3CC(OC4OC(C)C(O)C(OC5OCC(OC6OC(C)C(O)C(O)C6OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7OC7OC(C)C(O)C(O)C7O)C6O)C(O)C5O)C4O)C4CC(OS(=O)(=O)O)CCC4(C)C3=CCC21C

Aglycone:
CC(C)CC=CC(C)(O)C1CCC2C3CC(O)C4CC(OS(=O)(=O)O)CCC4(C)C3=CCC21C

Sugarmoiety:
CC1OC(OC2C(OC3C(O)C(C)OC(OC4C(OC5COC(OC6C(O)C(C)OC(O)C6O)C(O)C5O)OC(C)C(O)C4O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 31 RingCount: 10
HBD: 16 FractionCSP3: 0.94
AlogP: -3.23 Num_rotatable_bonds: 19
MolWt: 1375.53 Num_heavy_atoms: 94
TPSA: 477.81 NumAromaticRings: 0

Unique Aglycone
AD46769
Formula: C27H44O6S

Smiles:
CC(C)CC=CC(C)(O)C1CCC2C3CC(O)C4CC(OS(=O)(=O)O)CCC4(C)C3=CCC21C
HBA: 6 RingCount: 4
HBD: 3 FractionCSP3: 0.85
AlogP: 5.08 Num_rotatable_bonds: 6
MolWt: 496.71 Num_heavy_atoms: 34
TPSA: 104.06 NumAromaticRings: 0

Sugarmoiety
SD05034

CC1OC(OC2C(OC3C(O)C(C)OC(OC4C(OC5COC(OC6C(O)C(C)OC(O)C6O)C(O)C5O)OC(C)C(O)C4O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O