Glycoside
...
GD021535

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-{1-hydroxy-1-[3-(2-methylpropyl)oxiran-2-yl]ethyl}-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:
C56H92O28S

Smiles:
CC(C)C[C@@H]1O[C@H]1[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)CC1OC1C(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: 10
HBD: 14 FractionCSP3: 0.96
AlogP: -2.87 Num_rotatable_bonds: 17
MolWt: 1245.39 Num_heavy_atoms: 85
TPSA: 431.42 NumAromaticRings: 0

Unique Aglycone
AD14715
Formula: C27H44O7S

Smiles:
CC(C)CC1OC1C(C)(O)C1CCC2C3CC(O)C4CC(OS(=O)(=O)O)CCC4(C)C3=CCC21C
HBA: 7 RingCount: 5
HBD: 3 FractionCSP3: 0.93
AlogP: 4.29 Num_rotatable_bonds: 6
MolWt: 512.71 Num_heavy_atoms: 35
TPSA: 116.59 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