Glycoside
...
GD014869

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

Formula:
C57H92O27S

Smiles:
CC(C)=CC(=O)C[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](C)[C@H](O[C@@H]6O[C@H](C)[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@@]12C

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(O)OC(CO)C4O)C(OC4OC(C)C(O)C(O)C4O)C3O)OC(C)C(O)C2O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 27 RingCount: 9
HBD: 13 FractionCSP3: 0.91
AlogP: -1.48 Num_rotatable_bonds: 17
MolWt: 1241.4 Num_heavy_atoms: 85
TPSA: 415.73 NumAromaticRings: 0

Unique Aglycone
AD10894
Formula: C27H42O6S

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: 0.81
AlogP: 5.29 Num_rotatable_bonds: 6
MolWt: 494.69 Num_heavy_atoms: 34
TPSA: 100.9 NumAromaticRings: 0

Sugarmoiety
SD00644

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