GD116685

Name:

methyl 6-(3-{3-[(6-{[6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropyl}-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-3,4-dihydro-2H-pyrrol-2-ylidene)-2-{[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl}-3-methyl-4-oxo-1H,4H,5H,6H-cyclopenta[b]pyrrole-5-carboxylate

Formula:

C50H66O20N4

Smiles:

C=CC1=C(C)C(CC2=NC(=C3c4[nH]c(Cc5[nH]c(C=O)c(C)c5CCO)c(C)c4C(=O)C3C(=O)OC)C(CCC(=O)OCC3OC(OCC4OC(OCC(O)CO)C(O)C(O)C4O)C(O)C(O)C3O)C2C)N=C1O

Aglycone:

C=CC1=C(C)C(CC2=NC(=C3c4[nH]c(Cc5[nH]c(C=O)c(C)c5CCO)c(C)c4C(=O)C3C(=O)OC)C(CCC(=O)OC)C2C)N=C1O.OCC(O)CO

Sugarmoiety:

OCC(O)COC1OC(COC(O)C(O)O)C(O)C(O)C1O

Other Identifiers

• CNP0298757

AD00405

Formula: C3H8O3

Smiles:

OCC(O)CO

HBA:	3	RingCount:	0
HBD:	3	FractionCSP3:	1.0
AlogP:	-1.67	Num_rotatable_bonds:	2
MolWt:	92.09	Num_heavy_atoms:	6
TPSA:	60.69	NumAromaticRings:	0

AD46382

Formula: C36H42O8N4

Smiles:

C=CC1=C(C)C(CC2=NC(=C3c4[nH]c(Cc5[nH]c(C=O)c(C)c5CCO)c(C)c4C(=O)C3C(=O)OC)C(CCC(=O)OC)C2C)N=C1O

HBA:	12	RingCount:	5
HBD:	4	FractionCSP3:	0.44
AlogP:	4.49	Num_rotatable_bonds:	12
MolWt:	658.75	Num_heavy_atoms:	48
TPSA:	183.5	NumAromaticRings:	2