GD040216

Name:

[(3~{r})-1-[[(2~{r},3~{r},4~{r},5~{s},6~{r})-6-[[(2~{r},3~{r},4~{r},5~{s},6~{r})-3-[[(3~{r})-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxy-4-[(3~{r})-3-tetradecanoyloxytetradecanoyl]oxy-oxan-2-yl]oxymethyl]-5-oxidanyl-4-[(3~{r})-3-oxidanyltetradecanoyl]oxy-2-phosphonooxy-oxan-3-yl]amino]-1-oxidanylidene-tetradecan-3-yl] hexadecanoate

Formula:

C110H208O26N2P2

Smiles:

CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@H](OP(=O)(O)O)O[C@H](CO[C@H]2O[C@H](CO)[C@H](OP(=O)(O)O)[C@H](OC(=O)C[C@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2NC(=O)C[C@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](O)[C@@H]1OC(=O)C[C@@H](O)CCCCCCCCCCC

Aglycone:

CCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(N)=O.CCCCCCCCCCCC(O)CC(=O)O.CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)O.CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)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

• TQN

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

AD00507

Formula: C14H28O3

Smiles:

CCCCCCCCCCCC(O)CC(=O)O

HBA:	3	RingCount:	0
HBD:	2	FractionCSP3:	0.93
AlogP:	3.74	Num_rotatable_bonds:	12
MolWt:	244.37	Num_heavy_atoms:	17
TPSA:	57.53	NumAromaticRings:	0

AD00509

Formula: C28H54O4

Smiles:

CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)O

HBA:	4	RingCount:	0
HBD:	1	FractionCSP3:	0.93
AlogP:	8.99	Num_rotatable_bonds:	25
MolWt:	454.74	Num_heavy_atoms:	32
TPSA:	63.6	NumAromaticRings:	0

AD00799

Formula: C30H59O3N

Smiles:

CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(N)=O

HBA:	4	RingCount:	0
HBD:	2	FractionCSP3:	0.93
AlogP:	9.18	Num_rotatable_bonds:	27
MolWt:	481.81	Num_heavy_atoms:	34
TPSA:	69.39	NumAromaticRings:	0