Glycoside
...
GD036140

Name:
None

Formula:
C68H96O22N2Cl2

Smiles:
CCc1c(Cl)c(OCC(=O)N2CCC(O)CC2)c(Cl)c(OCC(=O)N2CCC(O)CC2)c1C(=O)O[C@@H]1[C@H](C)O[C@H](OCC2=CC=CC[C@H](O)C(C)=C[C@H](CC)[C@H](O[C@@H]3OC(C)(C)[C@H](OC(=O)C(C)C)[C@H](O)[C@H]3O)C(C)=CC(C)=CC[C@H]([C@H](C)O)OC2=O)[C@H](OC)[C@H]1O

Aglycone:
CC(C)C(=O)O.CCC1C=C(C)C(O)CC=CC=C(CO)C(=O)OC(C(C)O)CC=C(C)C=C(C)C1O.CCc1c(Cl)c(OCC(=O)N2CCC(O)CC2)c(Cl)c(OCC(=O)N2CCC(O)CC2)c1C(=O)O

Sugarmoiety:
CC1(C)OC(O)C(O)C(O)C1O.COC1C(O)OC(C)C(O)C1O

Other Identifiers

Properties
HBA: 24 RingCount: 6
HBD: 7 FractionCSP3: 0.68
AlogP: 5.55 Num_rotatable_bonds: 19
MolWt: 1340.39 Num_heavy_atoms: 92
TPSA: 325.74 NumAromaticRings: 1

Unique Aglycone
AD00350
Formula: C4H8O2

Smiles:
CC(C)C(=O)O
HBA: 2 RingCount: 0
HBD: 1 FractionCSP3: 0.75
AlogP: 0.73 Num_rotatable_bonds: 1
MolWt: 88.11 Num_heavy_atoms: 6
TPSA: 37.3 NumAromaticRings: 0
AD06775
Formula: C25H38O6

Smiles:
CCC1C=C(C)C(O)CC=CC=C(CO)C(=O)OC(C(C)O)CC=C(C)C=C(C)C1O
HBA: 6 RingCount: 1
HBD: 4 FractionCSP3: 0.56
AlogP: 3.13 Num_rotatable_bonds: 3
MolWt: 434.57 Num_heavy_atoms: 31
TPSA: 107.22 NumAromaticRings: 0
AD22822
Formula: C25H30O8N2Cl2

Smiles:
CCc1c(Cl)c(OCC(=O)N2CCC(O)CC2)c(Cl)c(OCC(=O)N2CCC(O)CC2)c1C(=O)O
HBA: 10 RingCount: 3
HBD: 3 FractionCSP3: 0.61
AlogP: 1.98 Num_rotatable_bonds: 8
MolWt: 533.41 Num_heavy_atoms: 35
TPSA: 136.84 NumAromaticRings: 1

Sugarmoiety
SD00701

CC1(C)OC(O)C(O)C(O)C1O.COC1C(O)OC(C)C(O)C1O