GD135561

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-({[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:

C61H110O28N12S5

Smiles:

OCC1OC(NC(S)=NCCN(CCN=C(S)NC2OC(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:

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

Sugarmoiety:

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

Other Identifiers

• CNP0177811

AD54814

Formula: C49H90O18N12S5

Smiles:

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

HBA:	30	RingCount:	12
HBD:	17	FractionCSP3:	0.9
AlogP:	-6.12	Num_rotatable_bonds:	24
MolWt:	1295.66	Num_heavy_atoms:	84
TPSA:	432.55	NumAromaticRings:	0