GD128399

Name:

1-{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}-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]thiourea

Formula:

C53H93O28N7S3

Smiles:

OCC1OC(OC2C(CO)OC(NC(S)=NCCN(CCN=C(S)NCC3OC4OC5C(CO)OC(OCCCCC3C(O)C4O)C(O)C5O)CCN=C(S)NCC3OC4OC5C(CO)OC(OCCCCC3C(O)C4O)C(O)C5O)C(O)C2O)C(O)C(O)C1O

Aglycone:

NC(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(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0243681

AD52006

Formula: C41H73O18N7S3

Smiles:

NC(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:	25	RingCount:	12
HBD:	14	FractionCSP3:	0.93
AlogP:	-5.54	Num_rotatable_bonds:	15
MolWt:	1048.27	Num_heavy_atoms:	69
TPSA:	366.54	NumAromaticRings:	0