Glycoside
...
GD004239

Name:
None

Formula:
C42H71O32N3S7

Smiles:
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OCc5cn([C@@H]6O[C@H](COS(=O)(=O)O)[C@H](O[C@@H]7O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]7OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]6OS(=O)(=O)O)nn5)CC[C@@]4(C)[C@H]3CC[C@@]12C

Aglycone:
CC(C)CCCC(C)C1CCC2C3CCC4CC(OCC5=C[N]N=N5)CCC4(C)C3CCC12C.COS(=O)(=O)O.COS(=O)(=O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O

Sugarmoiety:
OC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 35 RingCount: 7
HBD: 7 FractionCSP3: 0.95
AlogP: 1.87 Num_rotatable_bonds: 27
MolWt: 1354.49 Num_heavy_atoms: 84
TPSA: 512.83 NumAromaticRings: 1

Unique Aglycone
AD00034
Formula: H2O4S

Smiles:
O=S(=O)(O)O
HBA: 4 RingCount: 0
HBD: 2 FractionCSP3: 0.0
AlogP: -0.65 Num_rotatable_bonds: 0
MolWt: 98.08 Num_heavy_atoms: 5
TPSA: 74.6 NumAromaticRings: 0
AD00053
Formula: CH4O4S

Smiles:
COS(=O)(=O)O
HBA: 4 RingCount: 0
HBD: 1 FractionCSP3: 1.0
AlogP: -0.56 Num_rotatable_bonds: 1
MolWt: 112.11 Num_heavy_atoms: 6
TPSA: 63.6 NumAromaticRings: 0
AD03732
Formula: C30H50ON3

Smiles:
CC(C)CCCC(C)C1CCC2C3CCC4CC(OCC5=C[N]N=N5)CCC4(C)C3CCC12C
HBA: 4 RingCount: 5
HBD: 0 FractionCSP3: 0.93
AlogP: 8.32 Num_rotatable_bonds: 8
MolWt: 468.75 Num_heavy_atoms: 34
TPSA: 48.05 NumAromaticRings: 0

Sugarmoiety
SD00502

OC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1O