GD118214

Name:

1-[2-({2-[({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]ethyl}[2-({[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]carbamothioyl}amino)ethyl]amino)ethyl]-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]thiourea

Formula:

C93H166O54N12S5

Smiles:

OCC1OC(OCC(COC2OC(CO)C(O)C(O)C2O)(COC2OC(CO)C(O)C(O)C2O)NC(S)=NCCN(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)CCNC(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(O)C(O)C1O

Aglycone:

OCC1OC2OCCCCC3C(CNC(S)=NCCN(CCN=C(S)NCCN(CCN=C(S)NC(CO)(CO)CO)CCN=C(S)NC(CO)(CO)CO)CCN=C(S)NCC4OC5OC6C(CO)OC(OCCCCC4C(O)C5O)C(O)C6O)OC(OC1C(O)C2O)C(O)C3O

Sugarmoiety:

OCC1OC(O)C(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.OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0344974

AD47244

Formula: C57H106O24N12S5

Smiles:

OCC1OC2OCCCCC3C(CNC(S)=NCCN(CCN=C(S)NCCN(CCN=C(S)NC(CO)(CO)CO)CCN=C(S)NC(CO)(CO)CO)CCN=C(S)NCC4OC5OC6C(CO)OC(OCCCCC4C(O)C5O)C(O)C6O)OC(OC1C(O)C2O)C(O)C3O

HBA:	36	RingCount:	12
HBD:	21	FractionCSP3:	0.91
AlogP:	-9.43	Num_rotatable_bonds:	32
MolWt:	1503.87	Num_heavy_atoms:	98
TPSA:	525.95	NumAromaticRings:	0