Glycoside
...
GD014675

Name:
DEFOSLIMOD

Formula:
C52H100O20N2P2

Smiles:
CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@@H](CO)O[C@H]1OC[C@@H]1O[C@H](OP(=O)(O)O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@H](O)[C@H]1O

Aglycone:
CCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(N)=O.CCCCCCCCCCCC(O)CC(N)=O.O=P(O)(O)O.O=P(O)(O)O

Sugarmoiety:
OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 22 RingCount: 2
HBD: 11 FractionCSP3: 0.94
AlogP: 6.9 Num_rotatable_bonds: 45
MolWt: 1135.31 Num_heavy_atoms: 76
TPSA: 346.86 NumAromaticRings: 0

Unique Aglycone
AD00019
Formula: H3O4P

Smiles:
O=P(O)(O)O
HBA: 4 RingCount: 0
HBD: 3 FractionCSP3: 0.0
AlogP: -0.93 Num_rotatable_bonds: 0
MolWt: 97.99 Num_heavy_atoms: 5
TPSA: 77.76 NumAromaticRings: 0
AD00506
Formula: C26H51O3N

Smiles:
CCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(N)=O
HBA: 4 RingCount: 0
HBD: 2 FractionCSP3: 0.92
AlogP: 7.62 Num_rotatable_bonds: 23
MolWt: 425.7 Num_heavy_atoms: 30
TPSA: 69.39 NumAromaticRings: 0
AD00508
Formula: C14H29O2N

Smiles:
CCCCCCCCCCCC(O)CC(N)=O
HBA: 3 RingCount: 0
HBD: 3 FractionCSP3: 0.93
AlogP: 3.14 Num_rotatable_bonds: 12
MolWt: 243.39 Num_heavy_atoms: 17
TPSA: 63.32 NumAromaticRings: 0

Sugarmoiety
SD00070

OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O