GD001933

Name:

None

Formula:

C171H212O85N36P12Cl6S12

Smiles:

CCCCCCCCC=CCCCCCCCC(=O)NCCCOCC(O)COP(=O)(S)O[C@@H]1[C@H](COP(=O)(S)O[C@@H]2[C@H](COP(=O)(S)O[C@@H]3[C@H](COP(=O)(S)O[C@@H]4[C@H](COP(=O)(S)O[C@@H]5[C@H](COP(=O)(S)O[C@@H]6[C@H](COP(=O)(S)O[C@@H]7[C@H](COP(=O)(S)O[C@@H]8[C@H](COP(=O)(S)O[C@@H]9[C@H](COP(=O)(S)O[C@@H]%10[C@H](COP(=O)(S)O[C@@H]%11[C@H](COP(=O)(S)OCCCCCCNC(=O)c%12cc(Cl)c(C(=O)O)c(-c%13c%14cc(Cl)c(=O)c(Cl)c-%14oc%14c(Cl)c(O)c(Cl)cc%13%14)c%12Cl)O[C@H](n%12cnc%13c(=O)[nH]c(N)nc%13%12)[C@H]%11OC)O[C@H](n%11cnc%12c(=O)[nH]c(N)nc%12%11)[C@H]%10OC)O[C@H](n%10ccc(=O)[nH]c%10=O)[C@H]9OC)O[C@H](n9ccc(=O)[nH]c9=O)[C@H]8OC)O[C@H](n8ccc(=O)[nH]c8=O)[C@H]7OC)O[C@H](n7ccc(=O)[nH]c7=O)[C@H]6OC)O[C@H](n6ccc(=O)[nH]c6=O)[C@H]5OC)O[C@H](n5cnc6c(=O)[nH]c(N)nc65)[C@H]4OC)O[C@H](n4ccc(=O)[nH]c4=O)[C@H]3OC)O[C@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H]2OC)O[C@H](n2ccc(=O)[nH]c2=O)[C@H]1OC

Aglycone:

CCCCCCCCC=CCCCCCCCC(=O)NCCCOCC(O)COP(=O)(O)S.COP(=O)(O)S.COP(=O)(O)S.COP(=O)(O)S.COP(=O)(O)S.COP(=O)(O)S.COP(=O)(O)S.COP(=O)(O)S.COP(=O)(O)S.COP(=O)(O)S.COP(=O)(O)S.COP(=O)(S)OCCCCCCNC(=O)c1cc(Cl)c(C(=O)O)c(-c2c3cc(Cl)c(=O)c(Cl)c-3oc3c(Cl)c(O)c(Cl)cc23)c1Cl.Nc1nc2c(c(=O)[nH]1)N=C[N]2.Nc1nc2c(c(=O)[nH]1)N=C[N]2.Nc1nc2c(c(=O)[nH]1)N=C[N]2.Nc1nc2c(c(=O)[nH]1)N=C[N]2.O=c1cc[nH]c(=O)[nH]1.O=c1cc[nH]c(=O)[nH]1.O=c1cc[nH]c(=O)[nH]1.O=c1cc[nH]c(=O)[nH]1.O=c1cc[nH]c(=O)[nH]1.O=c1cc[nH]c(=O)[nH]1.O=c1cc[nH]c(=O)[nH]1

Sugarmoiety:

COC1C(O)OC(O)C1O.COC1C(O)OC(O)C1O.COC1C(O)OC(O)C1O.COC1C(O)OC(O)C1O.COC1C(O)OC(O)C1O.COC1C(O)OC(O)C1O.COC1C(O)OC(O)C1O.COC1C(O)OC(O)C1O.COC1C(O)OC(O)C1O.COC1C(O)OC(O)C1O.COC1C(O)OC(O)C1O

Other Identifiers

• CHEMBL2012381

AD00106

Formula: C4H4O2N2

Smiles:

O=c1cc[nH]c(=O)[nH]1

HBA:	4	RingCount:	1
HBD:	2	FractionCSP3:	0.0
AlogP:	-0.94	Num_rotatable_bonds:	0
MolWt:	112.09	Num_heavy_atoms:	8
TPSA:	65.72	NumAromaticRings:	1

AD00207

Formula: C5H4ON5

Smiles:

Nc1nc2c(c(=O)[nH]1)N=C[N]2

HBA:	6	RingCount:	2
HBD:	3	FractionCSP3:	0.0
AlogP:	-0.74	Num_rotatable_bonds:	0
MolWt:	150.12	Num_heavy_atoms:	11
TPSA:	98.23	NumAromaticRings:	1

AD00655

Formula: CH5O3PS

Smiles:

COP(=O)(O)S

HBA:	3	RingCount:	0
HBD:	1	FractionCSP3:	1.0
AlogP:	0.66	Num_rotatable_bonds:	1
MolWt:	128.09	Num_heavy_atoms:	6
TPSA:	46.53	NumAromaticRings:	0

AD01879

Formula: C24H48O6NPS

Smiles:

CCCCCCCCC=CCCCCCCCC(=O)NCCCOCC(O)COP(=O)(O)S

HBA:	7	RingCount:	0
HBD:	3	FractionCSP3:	0.88
AlogP:	5.95	Num_rotatable_bonds:	24
MolWt:	509.69	Num_heavy_atoms:	33
TPSA:	105.09	NumAromaticRings:	0

AD01880

Formula: C34H22O9NPCl6S

Smiles:

COP(=O)(S)OCCCCCCNC(=O)c1cc(Cl)c(C(=O)O)c(-c2c3cc(Cl)c(=O)c(Cl)c-3oc3c(Cl)c(O)c(Cl)cc23)c1Cl

HBA:	10	RingCount:	4
HBD:	3	FractionCSP3:	0.25
AlogP:	9.88	Num_rotatable_bonds:	12
MolWt:	792.24	Num_heavy_atoms:	46
TPSA:	152.37	NumAromaticRings:	2