GD039432

Name:

(2~{r},4~{r},5~{r},6~{r})-6-[(1~{r})-1,2-bis(oxidanyl)ethyl]-2-[(2~{r},4~{r},5~{r},6~{r})-6-[(1~{r})-1,2-bis(oxidanyl)ethyl]-5-[(2~{s},3~{s},4~{r},5~{r},6~{r})-6-[(1~{s})-1,2-bis(oxidanyl)ethyl]-4-[(2~{r},3~{s},4~{r},5~{s},6~{r})-6-[(1~{s})-2-[(2~{s},3~{s},4~{s},5~{s},6~{r})-6-[(1~{s})-1,2-bis(oxidanyl)ethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-1-oxidanyl-ethyl]-3,4-bis(oxidanyl)-5-phosphonooxy-oxan-2-yl]oxy-3-oxidanyl-5-phosphonooxy-oxan-2-yl]oxy-2-carboxy-2-[[(2~{r},3~{s},4~{r},5~{r},6~{r})-5-[[(3~{r})-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2~{r},3~{s},4~{r},5~{r},6~{r})-3-oxidanyl-5-[[(3~{r})-3-oxidanyltetradecanoyl]amino]-4-[(3~{r})-3-oxidanyltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-4-[(3~{r})-3-tetradecanoyloxytetradecanoyl]oxy-oxan-2-yl]methoxy]oxan-4-yl]oxy-4,5-bis(oxidanyl)oxane-2-carboxylic acid

Formula:

C131H240O63N2P4

Smiles:

CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP(=O)(O)O)[C@H](CO[C@@]2(C(=O)O)C[C@@H](O[C@@]3(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@@H](O)CO)O3)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@H](OP(=O)(O)O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@H](O)[C@H](O)[C@@H]5O)[C@H](OP(=O)(O)O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H]([C@@H](O)CO)O2)O[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](NC(=O)C[C@@H](O)CCCCCCCCCCC)[C@H](OC(=O)C[C@@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1NC(=O)C[C@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC

Aglycone:

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

Sugarmoiety:

O=C(O)C1(OC2CC(OCC3OC(OCC4OC(O)C(O)C(O)C4O)C(O)C(O)C3O)(C(=O)O)OC(C(O)CO)C2OC2OC(C(O)CO)C(O)C(OC3OC(C(O)COC4OC(C(O)CO)C(O)C(O)C4O)C(O)C(O)C3O)C2O)CC(O)C(O)C(C(O)CO)O1

Other Identifiers

• JSG

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

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

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