GD129350

Name:

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

Formula:

C81H141O51N7S3

Smiles:

OCC1OC(OC2C(CO)OC(OCC(COC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)(COC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)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:

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

Sugarmoiety:

OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O.OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O.OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0344968

AD49615

Formula: C45H81O21N7S3

Smiles:

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

HBA:	28	RingCount:	12
HBD:	16	FractionCSP3:	0.93
AlogP:	-7.19	Num_rotatable_bonds:	19
MolWt:	1152.37	Num_heavy_atoms:	76
TPSA:	413.24	NumAromaticRings:	0