GD012179

Name:

ERITORAN

Formula:

C66H126O19N2P2

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

• CHEMBL501259

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

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