Glycoside
...
GD004062

Name:
ERITORAN TETRASODIUM

Formula:
C66H122O19N2P2

Smiles:
CCCCCCC=CCCCCCCCCCC(=O)N[C@H]1[C@H](OCC[C@H](CCCCCCC)OC)[C@@H](OP(=O)([O-])[O-])[C@@H](COC)O[C@H]1OC[C@@H]1O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)CC(=O)CCCCCCCCCCC)[C@H](OCCCCCCCCCC)[C@H]1O

Aglycone:
CCCCCCC=CCCCCCCCCCC(N)=O.CCCCCCCC(CCO)OC.CCCCCCCCCCCC(=O)CC(N)=O.CCCCCCCCCCO.O=P([O-])([O-])O.O=P([O-])([O-])O

Sugarmoiety:
COCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 21 RingCount: 2
HBD: 3 FractionCSP3: 0.92
AlogP: 11.08 Num_rotatable_bonds: 59
MolWt: 1309.65 Num_heavy_atoms: 89
TPSA: 304.95 NumAromaticRings: 0

Unique Aglycone
AD00381
Formula: HO4P

Smiles:
O=P([O-])([O-])O
HBA: 4 RingCount: 0
HBD: 1 FractionCSP3: 0.0
AlogP: -2.19 Num_rotatable_bonds: 0
MolWt: 95.98 Num_heavy_atoms: 5
TPSA: 83.42 NumAromaticRings: 0
AD00651
Formula: C10H22O

Smiles:
CCCCCCCCCCO
HBA: 1 RingCount: 0
HBD: 1 FractionCSP3: 1.0
AlogP: 3.12 Num_rotatable_bonds: 8
MolWt: 158.28 Num_heavy_atoms: 11
TPSA: 20.23 NumAromaticRings: 0
AD03601
Formula: C18H35ON

Smiles:
CCCCCCC=CCCCCCCCCCC(N)=O
HBA: 2 RingCount: 0
HBD: 2 FractionCSP3: 0.83
AlogP: 5.51 Num_rotatable_bonds: 15
MolWt: 281.48 Num_heavy_atoms: 20
TPSA: 43.09 NumAromaticRings: 0
AD03602
Formula: C11H24O2

Smiles:
CCCCCCCC(CCO)OC
HBA: 2 RingCount: 0
HBD: 1 FractionCSP3: 1.0
AlogP: 2.74 Num_rotatable_bonds: 9
MolWt: 188.31 Num_heavy_atoms: 13
TPSA: 29.46 NumAromaticRings: 0
AD03603
Formula: C14H27O2N

Smiles:
CCCCCCCCCCCC(=O)CC(N)=O
HBA: 3 RingCount: 0
HBD: 2 FractionCSP3: 0.86
AlogP: 3.35 Num_rotatable_bonds: 12
MolWt: 241.37 Num_heavy_atoms: 17
TPSA: 60.16 NumAromaticRings: 0

Sugarmoiety
SD00815

COCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O