GD156052

Name:

Ditrisarubicin A

Formula:

C60H82O22N2

Smiles:

CCC1(O)CC(OC2CC(N(C)C)C(OC3CC4OC5CC(=O)C(C)OC5OC4C(C)O3)C(C)O2)c2c(O)c3c(c(O)c2C1OC1CC(N(C)C)C(OC2CC(O)C(OC4CCC(=O)C(C)O4)C(C)O2)C(C)O1)C(=O)c1cccc(O)c1C3=O

Aglycone:

CC1OC(O)CCC1=O.CCC1(O)CC(OC2CC(N(C)C)C(OC3CC4OC5CC(=O)C(C)OC5OC4C(C)O3)C(C)O2)c2c(O)c3c(c(O)c2C1OC1CC(N(C)C)C(O)C(C)O1)C(=O)c1cccc(O)c1C3=O

Sugarmoiety:

CC1OC(O)CC(O)C1O

Other Identifiers

• CNP0158882

AD00014

Formula: C6H10O3

Smiles:

CC1OC(O)CCC1=O

HBA:	3	RingCount:	1
HBD:	1	FractionCSP3:	0.83
AlogP:	0.07	Num_rotatable_bonds:	0
MolWt:	130.14	Num_heavy_atoms:	9
TPSA:	46.53	NumAromaticRings:	0

AD56978

Formula: C48H64O17N2

Smiles:

CCC1(O)CC(OC2CC(N(C)C)C(OC3CC4OC5CC(=O)C(C)OC5OC4C(C)O3)C(C)O2)c2c(O)c3c(c(O)c2C1OC1CC(N(C)C)C(O)C(C)O1)C(=O)c1cccc(O)c1C3=O

HBA:	19	RingCount:	9
HBD:	5	FractionCSP3:	0.69
AlogP:	3.11	Num_rotatable_bonds:	9
MolWt:	941.04	Num_heavy_atoms:	67
TPSA:	241.91	NumAromaticRings:	2