Glycoside
...
GD004022

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)-1-(2-hydroxy-5,6-dimethyl-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:
C57H94O28S

Smiles:
CC(C)[C@H](C)C(=O)C[C@@](C)(O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O[C@@H]4O[C@H](C)[C@H](O)[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@@]4(C)C3=CC[C@]21C

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

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: 28 RingCount: 9
HBD: 14 FractionCSP3: 0.95
AlogP: -2.43 Num_rotatable_bonds: 18
MolWt: 1259.42 Num_heavy_atoms: 86
TPSA: 435.96 NumAromaticRings: 0

Unique Aglycone
AD00003
Formula: C28H46O7S

Smiles:
CC(C)C(C)C(=O)CC(C)(O)C1CCC2C3CC(O)C4CC(OS(=O)(=O)O)CCC4(C)C3=CCC21C
HBA: 7 RingCount: 4
HBD: 3 FractionCSP3: 0.89
AlogP: 4.73 Num_rotatable_bonds: 7
MolWt: 526.74 Num_heavy_atoms: 36
TPSA: 121.13 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