GD144027

Name:

1-(2-{[2-({[2-({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}[2-({[(4,5,6-trihydroxy-3-propyloxan-2-yl)methyl]carbamothioyl}amino)ethyl]amino)ethyl]carbamothioyl}amino)ethyl][2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioyl}amino)ethyl]amino}ethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea

Formula:

C54H100O23N12S5

Smiles:

CCCC1C(CNC(S)=NCCN(CCN=C(S)NCCN(CCN=C(S)NC2OC(CO)C(O)C(O)C2O)CCN=C(S)NC2OC(CO)C(O)C(O)C2O)CCN=C(S)NCC2OC3OC4C(CO)OC(OCCCCC2C(O)C3O)C(O)C4O)OC(O)C(O)C1O

Aglycone:

CNC(S)=NCCN(CCN=C(S)NCCN(CCN=C(N)S)CCN=C(N)S)CCN=C(S)NCC1OC2OC3C(CO)OC(OCCCCC1C(O)C2O)C(O)C3O

Sugarmoiety:

CCCC1C(O)OC(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0344592

AD57900

Formula: C34H66O9N12S5

Smiles:

CNC(S)=NCCN(CCN=C(S)NCCN(CCN=C(N)S)CCN=C(N)S)CCN=C(S)NCC1OC2OC3C(CO)OC(OCCCCC1C(O)C2O)C(O)C3O

HBA:	21	RingCount:	6
HBD:	12	FractionCSP3:	0.85
AlogP:	-3.58	Num_rotatable_bonds:	21
MolWt:	947.31	Num_heavy_atoms:	60
TPSA:	294.48	NumAromaticRings:	0