Glycoside
...
GD039913

Name:
2-acetyl-12a-{[4-({4-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-5-hydroxy-6-methyloxan-2-yl}oxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-8-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-hydroxy-6-methyloxan-2-yl}oxy)-3,10,11-trihydroxy-4-methoxy-9-methyl-1,4,4a,5,12,12a-hexahydrotetracene-1,12-dione

Formula:
C53H72O24

Smiles:
CO[C@H]1C(O)=C(C(C)=O)C(=O)[C@]2(O[C@@H]3C[C@@H](O[C@@H]4C[C@@H](O[C@@H]5C[C@](C)(O)[C@@H](O)[C@@H](C)O5)[C@@H](O)[C@@H](C)O4)[C@@H](O)[C@@H](C)O3)C(=O)c3c(cc4cc(O[C@@H]5C[C@@H](O[C@@H]6C[C@@H](O)[C@@H](O)[C@@H](C)O6)[C@@H](O)[C@@H](C)O5)c(C)c(O)c4c3O)C[C@H]12

Aglycone:
COC1C(O)=C(C(C)=O)C(=O)C2(O)C(=O)c3c(cc4cc(O)c(C)c(O)c4c3O)CC12

Sugarmoiety:
CC1OC(O)CC(OC2CC(OC3CC(C)(O)C(O)C(C)O3)C(O)C(C)O2)C1O.CC1OC(OC2CC(O)OC(C)C2O)CC(O)C1O

Other Identifiers

Properties
HBA: 24 RingCount: 9
HBD: 10 FractionCSP3: 0.72
AlogP: 0.79 Num_rotatable_bonds: 12
MolWt: 1093.14 Num_heavy_atoms: 77
TPSA: 355.04 NumAromaticRings: 2

Unique Aglycone
AD24585
Formula: C22H20O9

Smiles:
COC1C(O)=C(C(C)=O)C(=O)C2(O)C(=O)c3c(cc4cc(O)c(C)c(O)c4c3O)CC12
HBA: 9 RingCount: 4
HBD: 5 FractionCSP3: 0.32
AlogP: 1.35 Num_rotatable_bonds: 2
MolWt: 428.39 Num_heavy_atoms: 31
TPSA: 161.59 NumAromaticRings: 2

Sugarmoiety
SD01116

CC1OC(O)CC(OC2CC(OC3CC(C)(O)C(O)C(C)O3)C(O)C(C)O2)C1O.CC1OC(OC2CC(O)OC(C)C2O)CC(O)C1O