GD017970

Name:

None

Formula:

C78H107O70N7S13

Smiles:

CO[C@H]1[C@@H](O[C@@H]2O[C@H](COS(=O)(=O)O)[C@H](OCCOCCOCCOCCNC(=O)c3ccc(NC(=O)CSC[C@H](NS(=O)(=O)c4ccc5ccccc5c4)C(=O)NC(Cc4ccc(C(=N)N)cc4)C(=O)N4C=CCCC4)cc3)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)[C@@H](C(=O)O)O[C@@H](O[C@@H]2[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]3[C@@H](C(=O)O)O[C@@H](O[C@@H]4[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OC)O[C@@H]4COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3OC)O[C@@H]2COS(=O)(=O)O)[C@@H]1OS(=O)(=O)O

Aglycone:

COS(=O)(=O)O.COS(=O)(=O)O.COS(=O)(=O)O.N=C(N)c1ccc(CC(NC(=O)C(CSCC(=O)Nc2ccc(C(=O)NCCOCCOCCOCCO)cc2)NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2C=CCCC2)cc1.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O

Sugarmoiety:

COC1OC(O)C(OC2OC(C(=O)O)C(OC3OC(O)C(OC4OC(C(=O)O)C(OC5OC(O)C(O)C(O)C5O)C(OC)C4O)C(O)C3O)C(OC)C2O)C(O)C1O

Other Identifiers

• CHEMBL3142450

AD00034

Formula: H2O4S

Smiles:

O=S(=O)(O)O

HBA:	4	RingCount:	0
HBD:	2	FractionCSP3:	0.0
AlogP:	-0.65	Num_rotatable_bonds:	0
MolWt:	98.08	Num_heavy_atoms:	5
TPSA:	74.6	NumAromaticRings:	0

AD00053

Formula: CH4O4S

Smiles:

COS(=O)(=O)O

HBA:	4	RingCount:	0
HBD:	1	FractionCSP3:	1.0
AlogP:	-0.56	Num_rotatable_bonds:	1
MolWt:	112.11	Num_heavy_atoms:	6
TPSA:	63.6	NumAromaticRings:	0

AD12759

Formula: C45H55O10N7S2

Smiles:

N=C(N)c1ccc(CC(NC(=O)C(CSCC(=O)Nc2ccc(C(=O)NCCOCCOCCOCCO)cc2)NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2C=CCCC2)cc1

HBA:	17	RingCount:	5
HBD:	8	FractionCSP3:	0.36
AlogP:	2.78	Num_rotatable_bonds:	26
MolWt:	918.11	Num_heavy_atoms:	64
TPSA:	251.57	NumAromaticRings:	4