GD140891

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

Formula:

C87H158O49N12S5

Smiles:

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

Aglycone:

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

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

Other Identifiers

• CNP0187500

AD56798

Formula: C42H82O15N12S5

Smiles:

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

HBA:	27	RingCount:	6
HBD:	16	FractionCSP3:	0.88
AlogP:	-6.88	Num_rotatable_bonds:	29
MolWt:	1155.52	Num_heavy_atoms:	74
TPSA:	387.88	NumAromaticRings:	0