GD139827

Name:

Sch 49088

Formula:

C90H123O39NCl2

Smiles:

CCC(C)CCC(ONC1(C)CC(OC2CC(OC3C(O)CC4(OC3C)OC3C(C)OC(OC5C(O)C(OC6C(COC)OC(OC7OCC8OC9(OCC(OC(=O)c%10c(C)cc(O)cc%10O)C%10OCOC%109)OC8C7O)C(OC)C6O)OC(C)C5OC)C(O)C3(C)O4)OC(C)C2OC(=O)c2c(C)c(Cl)c(O)c(Cl)c2OC)OC(C)C1OC)c1cc(C)ccc1C=CCC(=O)O

Aglycone:

CC1OC2(CC(O)C1O)OC1C(C)OC(O)C(O)C1(C)O2.CCC(C)CCC(ONC1(C)CC(O)OC(C)C1OC)c1cc(C)ccc1C=CCC(=O)O.COc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O.Cc1cc(O)cc(O)c1C(=O)OC1COC2(OC3COC(O)C(O)C3O2)C2OCOC12

Sugarmoiety:

CC1OC(O)CC(O)C1O.COCC1OC(O)C(OC)C(O)C1OC1OC(C)C(OC)C(O)C1O

Other Identifiers

• CNP0352423

AD01374

Formula: C13H22O8

Smiles:

CC1OC2(CC(O)C1O)OC1C(C)OC(O)C(O)C1(C)O2

HBA:	8	RingCount:	3
HBD:	4	FractionCSP3:	1.0
AlogP:	-1.56	Num_rotatable_bonds:	0
MolWt:	306.31	Num_heavy_atoms:	21
TPSA:	117.84	NumAromaticRings:	0

AD01376

Formula: C19H22O12

Smiles:

Cc1cc(O)cc(O)c1C(=O)OC1COC2(OC3COC(O)C(O)C3O2)C2OCOC12

HBA:	12	RingCount:	5
HBD:	4	FractionCSP3:	0.63
AlogP:	-1.15	Num_rotatable_bonds:	2
MolWt:	442.37	Num_heavy_atoms:	31
TPSA:	162.6	NumAromaticRings:	1

AD01435

Formula: C11H8O4Cl2

Smiles:

COc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O

HBA:	4	RingCount:	1
HBD:	2	FractionCSP3:	0.22
AlogP:	2.71	Num_rotatable_bonds:	2
MolWt:	251.06	Num_heavy_atoms:	15
TPSA:	66.76	NumAromaticRings:	1

AD56391

Formula: C26H41O6N

Smiles:

CCC(C)CCC(ONC1(C)CC(O)OC(C)C1OC)c1cc(C)ccc1C=CCC(=O)O

HBA:	7	RingCount:	2
HBD:	3	FractionCSP3:	0.65
AlogP:	4.77	Num_rotatable_bonds:	12
MolWt:	463.62	Num_heavy_atoms:	33
TPSA:	97.25	NumAromaticRings:	1