Glycoside
...
GD002443

Name:
(5-{[4-({4,5-dihydroxy-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-6-methyl-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:
C44H72O19S

Smiles:
CC(C)CC(=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](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)CC(=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(O)C2O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 19 RingCount: 7
HBD: 9 FractionCSP3: 0.93
AlogP: 0.65 Num_rotatable_bonds: 13
MolWt: 937.11 Num_heavy_atoms: 64
TPSA: 297.89 NumAromaticRings: 0

Unique Aglycone
AD00012
Formula: C27H44O7S

Smiles:
CC(C)CC(=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: 4.48 Num_rotatable_bonds: 7
MolWt: 512.71 Num_heavy_atoms: 35
TPSA: 121.13 NumAromaticRings: 0

Sugarmoiety
SD00564

CC1OC(OC2C(OC3C(O)C(C)OC(O)C3O)OCC(O)C2O)C(O)C(O)C1O