Glycoside
...
GD034302

Name:
None

Formula:
C51H77O47N3S10

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

Aglycone:
CC(C)CCCC(C)C1CCC2C3CCC4CC(OCc5cn(CCCO)nn5)CCC4(C)C3CCC12C.COS(=O)(=O)[O-].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.O=S(=O)([O-])O.O=S(=O)([O-])O

Sugarmoiety:
OCC1OC(OC2C(O)C(CO)OC(OC3OOC(O)OC3O)C2O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 50 RingCount: 8
HBD: 0 FractionCSP3: 0.96
AlogP: -4.02 Num_rotatable_bonds: 40
MolWt: 1804.82 Num_heavy_atoms: 111
TPSA: 759.62 NumAromaticRings: 1

Unique Aglycone
AD00426
Formula: HO4S

Smiles:
O=S(=O)([O-])O
HBA: 4 RingCount: 0
HBD: 1 FractionCSP3: 0.0
AlogP: -1.0 Num_rotatable_bonds: 0
MolWt: 97.07 Num_heavy_atoms: 5
TPSA: 77.43 NumAromaticRings: 0
AD00581
Formula: CH3O4S

Smiles:
COS(=O)(=O)[O-]
HBA: 4 RingCount: 0
HBD: 0 FractionCSP3: 1.0
AlogP: -0.91 Num_rotatable_bonds: 1
MolWt: 111.1 Num_heavy_atoms: 6
TPSA: 66.43 NumAromaticRings: 0
AD04658
Formula: C33H57O2N3

Smiles:
CC(C)CCCC(C)C1CCC2C3CCC4CC(OCc5cn(CCCO)nn5)CCC4(C)C3CCC12C
HBA: 5 RingCount: 5
HBD: 1 FractionCSP3: 0.94
AlogP: 7.67 Num_rotatable_bonds: 11
MolWt: 527.84 Num_heavy_atoms: 38
TPSA: 60.17 NumAromaticRings: 1

Sugarmoiety
SD01011

OCC1OC(OC2C(O)C(CO)OC(OC3OOC(O)OC3O)C2O)C(O)C(O)C1O