GD158063

Name:

Langkocycline B1

Formula:

C53H61O18N

Smiles:

CC1OC(OC2CC(OC3CCC(OC45C(=O)CC(C)(O)CC4(O)C=Cc4c5c5oc(=O)c(=C6C=Nc7ccccc76)c6ccc(O)c(c4O)c56)OC3C)OC(C)C2O)CCC1OC1CC(O)C(O)C(C)O1

Aglycone:

CC1OC(O)CCC1O.CC1OC(OC23C(=O)CC(C)(O)CC2(O)C=Cc2c3c3oc(=O)c(=C4C=Nc5ccccc54)c4ccc(O)c(c2O)c34)CCC1O

Sugarmoiety:

CC1OC(O)CC(O)C1O.CC1OC(O)CC(O)C1O

Other Identifiers

• CNP0355123

AD00171

Formula: C6H12O3

Smiles:

CC1OC(O)CCC1O

HBA:	3	RingCount:	1
HBD:	2	FractionCSP3:	1.0
AlogP:	-0.14	Num_rotatable_bonds:	0
MolWt:	132.16	Num_heavy_atoms:	9
TPSA:	49.69	NumAromaticRings:	0

AD56945

Formula: C35H31O10N

Smiles:

CC1OC(OC23C(=O)CC(C)(O)CC2(O)C=Cc2c3c3oc(=O)c(=C4C=Nc5ccccc54)c4ccc(O)c(c2O)c34)CCC1O

HBA:	11	RingCount:	8
HBD:	5	FractionCSP3:	0.34
AlogP:	2.96	Num_rotatable_bonds:	2
MolWt:	625.63	Num_heavy_atoms:	46
TPSA:	179.25	NumAromaticRings:	4