Glycoside
...
GD155418

Name:
None

Formula:
C65H95O32NCl2

Smiles:
COCC1OC(OC2OCC3OC4(OCC(O)(C(C)OC)C5OCOC54)OC3C2OC)C(OC)C(O)C1OC1OC(C)CC(OC2CC3(C)OC4(CC(O)C(OC5CC(OC6CC(C)([NH+]([O-])O)CC(C)O6)C(OC(=O)c6cc(Cl)c(O)c(Cl)c6C)C(C)O5)C(C)O4)OC3C(C)O2)C1O

Aglycone:
CC1CC(C)([NH+]([O-])O)CC(O)O1.CC1OC2(CC(O)C1O)OC1C(C)OC(O)CC1(C)O2.COC1C(O)OCC2OC3(OCC(O)(C(C)OC)C4OCOC43)OC21.Cc1c(C(=O)O)cc(Cl)c(O)c1Cl

Sugarmoiety:
CC1OC(O)CC(O)C1O.COCC1OC(O)C(OC)C(O)C1OC1OC(C)CC(O)C1O

Other Identifiers

Properties
HBA: 33 RingCount: 12
HBD: 7 FractionCSP3: 0.89
AlogP: 1.0 Num_rotatable_bonds: 19
MolWt: 1449.33 Num_heavy_atoms: 98
TPSA: 387.47 NumAromaticRings: 1

Unique Aglycone
AD03352
Formula: C15H24O10

Smiles:
COC1C(O)OCC2OC3(OCC(O)(C(C)OC)C4OCOC43)OC21
HBA: 10 RingCount: 4
HBD: 2 FractionCSP3: 1.0
AlogP: -1.67 Num_rotatable_bonds: 3
MolWt: 364.35 Num_heavy_atoms: 25
TPSA: 114.3 NumAromaticRings: 0
AD23887
Formula: C13H22O7

Smiles:
CC1OC2(CC(O)C1O)OC1C(C)OC(O)CC1(C)O2
HBA: 7 RingCount: 3
HBD: 3 FractionCSP3: 1.0
AlogP: -0.53 Num_rotatable_bonds: 0
MolWt: 290.31 Num_heavy_atoms: 20
TPSA: 97.61 NumAromaticRings: 0
AD61657
Formula: C7H15O4N

Smiles:
CC1CC(C)([NH+]([O-])O)CC(O)O1
HBA: 5 RingCount: 1
HBD: 3 FractionCSP3: 1.0
AlogP: -0.97 Num_rotatable_bonds: 1
MolWt: 177.2 Num_heavy_atoms: 12
TPSA: 77.19 NumAromaticRings: 0
AD61658
Formula: C10H6O3Cl2

Smiles:
Cc1c(C(=O)O)cc(Cl)c(O)c1Cl
HBA: 3 RingCount: 1
HBD: 2 FractionCSP3: 0.12
AlogP: 2.71 Num_rotatable_bonds: 1
MolWt: 221.04 Num_heavy_atoms: 13
TPSA: 57.53 NumAromaticRings: 1

Sugarmoiety
SD10341

CC1OC(O)CC(O)C1O.COCC1OC(O)C(OC)C(O)C1OC1OC(C)CC(O)C1O