GD140971

Name:

Phocoenamicin B

Formula:

C57H75O19Cl

Smiles:

CC(=O)C(C)(O)C(O)CC1CC23OC(=O)C(=C(O)C4(C)C(C=CC5C(OC6OC(C)C(O)C(OC7OC(C)C(OC(=O)c8c(O)ccc(Cl)c8C)C(O)C7O)C6O)C(C)CC(C)C54)C(C)C=CCC2(C)C=C1CO)C3=O

Aglycone:

CC(=O)C(C)(O)C(O)CC1CC23OC(=O)C(=C(O)C4(C)C(C=CC5C(O)C(C)CC(C)C54)C(C)C=CCC2(C)C=C1CO)C3=O.Cc1c(Cl)ccc(O)c1C(=O)O

Sugarmoiety:

CC1OC(OC2C(O)C(C)OC(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0072593

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

AD56830

Formula: C36H50O9

Smiles:

CC(=O)C(C)(O)C(O)CC1CC23OC(=O)C(=C(O)C4(C)C(C=CC5C(O)C(C)CC(C)C54)C(C)C=CCC2(C)C=C1CO)C3=O

HBA:	9	RingCount:	5
HBD:	5	FractionCSP3:	0.69
AlogP:	3.76	Num_rotatable_bonds:	5
MolWt:	626.79	Num_heavy_atoms:	45
TPSA:	161.59	NumAromaticRings:	0