GD146723

Name:

3-[1,3-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)propan-2-yl]-1-(2-{[2-({[(3-butyl-4,5,6-trihydroxyoxan-2-yl)methyl]carbamothioyl}amino)ethyl]({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)thiourea

Formula:

C57H103O31N7S3

Smiles:

CCCCC1C(CNC(S)=NCCN(CCN=C(S)NCC2OC3OC4C(CO)OC(OCCCCC2C(O)C3O)C(O)C4O)CCN=C(S)NC(COC2OC(CO)C(O)C(O)C2O)(COC2OC(CO)C(O)C(O)C2O)COC2OC(CO)C(O)C(O)C2O)OC(O)C(O)C1O

Aglycone:

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

Sugarmoiety:

CCCCC1C(O)OC(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0371219

AD58812

Formula: C30H57O12N7S3

Smiles:

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

HBA:	19	RingCount:	6
HBD:	11	FractionCSP3:	0.9
AlogP:	-4.65	Num_rotatable_bonds:	16
MolWt:	804.02	Num_heavy_atoms:	52
TPSA:	275.17	NumAromaticRings:	0