GD142703

Name:

2-{[6-({[6-({6-[({2-[bis({2-[({[15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.2³,⁶]octadecan-5-yl]methyl}carbamothioyl)amino]ethyl})amino]ethyl}carbamothioyl)amino]-4-hydroxy-5-(sulfoamino)-2-(sulfomethyl)oxan-3-yl}oxy)-2-carboxy-4-hydroxy-5-(sulfoamino)oxan-3-yl]oxy}methyl)-4-hydroxy-5-(sulfoamino)-2-(sulfomethyl)oxan-3-yl]oxy}-4-hydroxy-3-(sulfoamino)-3,4-dihydro-2H-pyran-6-carboxylic acid

Formula:

C66H113O51N11S9

Smiles:

O=C(O)C1=CC(O)C(NS(=O)(=O)O)C(OC2C(CS(=O)(=O)O)OC(COC3C(C(=O)O)OC(OC4C(CS(=O)(=O)O)OC(NC(S)=NCCN(CCN=C(S)NCC5OC6OC7C(CO)OC(OCCCCC5C(O)C6O)C(O)C7O)CCN=C(S)NCC5OC6OC7C(CO)OC(OCCCCC5C(O)C6O)C(O)C7O)C(NS(=O)(=O)O)C4O)C(NS(=O)(=O)O)C3O)C(NS(=O)(=O)O)C2O)O1

Aglycone:

NS(=O)(=O)O.O=C(O)C1=CC(O)C(NS(=O)(=O)O)C(OC2C(CS(=O)(=O)O)OC(CO)C(NS(=O)(=O)O)C2O)O1.O=S(=O)(O)CC1OC(NC(S)=NCCN(CCN=C(S)NCC2OC3OC4C(CO)OC(OCCCCC2C(O)C3O)C(O)C4O)CCN=C(S)NCC2OC3OC4C(CO)OC(OCCCCC2C(O)C3O)C(O)C4O)C(NS(=O)(=O)O)C(O)C1O

Sugarmoiety:

O=C(O)C1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0167432

AD00083

Formula: H3O3NS

Smiles:

NS(=O)(=O)O

HBA:	4	RingCount:	0
HBD:	3	FractionCSP3:	0.0
AlogP:	-1.25	Num_rotatable_bonds:	0
MolWt:	97.09	Num_heavy_atoms:	5
TPSA:	80.39	NumAromaticRings:	0

AD57420

Formula: C13H22O17N2S3

Smiles:

O=C(O)C1=CC(O)C(NS(=O)(=O)O)C(OC2C(CS(=O)(=O)O)OC(CO)C(NS(=O)(=O)O)C2O)O1

HBA:	19	RingCount:	2
HBD:	9	FractionCSP3:	0.77
AlogP:	-5.41	Num_rotatable_bonds:	10
MolWt:	574.52	Num_heavy_atoms:	35
TPSA:	312.85	NumAromaticRings:	0

AD57421

Formula: C47H84O27N8S5

Smiles:

O=S(=O)(O)CC1OC(NC(S)=NCCN(CCN=C(S)NCC2OC3OC4C(CO)OC(OCCCCC2C(O)C3O)C(O)C4O)CCN=C(S)NCC2OC3OC4C(CO)OC(OCCCCC2C(O)C3O)C(O)C4O)C(NS(=O)(=O)O)C(O)C1O

HBA:	35	RingCount:	13
HBD:	18	FractionCSP3:	0.94
AlogP:	-8.81	Num_rotatable_bonds:	20
MolWt:	1353.55	Num_heavy_atoms:	87
TPSA:	523.01	NumAromaticRings:	0