GD130684

Name:

Mc 031

Formula:

C50H61O16Cl

Smiles:

Cc1c(Cl)ccc(O)c1C(=O)OC1CC(OC2C(O)CC(OC3CCCC4C3C=CC3CCCCC=CC5C=C(C(=O)O)C(C)CC56OC(=O)C(=C6O)OC(=O)C34C)OC2C)OC(C)C1O

Aglycone:

CC1CC23OC(=O)C(=C2O)OC(=O)C2(C)C(C=CC4C(O)CCCC42)CCCCC=CC3C=C1C(=O)O.Cc1c(Cl)ccc(O)c1C(=O)O

Sugarmoiety:

CC1OC(OC2C(O)CC(O)OC2C)CC(O)C1O

Other Identifiers

• CNP0339529

AD22945

Formula: C29H36O8

Smiles:

CC1CC23OC(=O)C(=C2O)OC(=O)C2(C)C(C=CC4C(O)CCCC42)CCCCC=CC3C=C1C(=O)O

HBA:	8	RingCount:	5
HBD:	3	FractionCSP3:	0.62
AlogP:	4.36	Num_rotatable_bonds:	1
MolWt:	512.6	Num_heavy_atoms:	37
TPSA:	130.36	NumAromaticRings:	0

AD48091

Formula: C9H7O3Cl

Smiles:

Cc1c(Cl)ccc(O)c1C(=O)O

HBA:	3	RingCount:	1
HBD:	2	FractionCSP3:	0.12
AlogP:	2.05	Num_rotatable_bonds:	1
MolWt:	186.59	Num_heavy_atoms:	12
TPSA:	57.53	NumAromaticRings:	1