GD125994

Name:

Langkocycline B1

Formula:

C53H61O18N

Smiles:

CC1OC(OC2CC(OC3CCC(OC45C(=O)CC(C)(O)CC4(O)C=Cc4c(O)c6c7c(c(-c8c[nH]c9ccccc89)c(=O)oc7c45)C=CC6=O)OC3C)OC(C)C2O)CCC1OC1CC(O)C(O)C(C)O1

Aglycone:

CC1OC(O)CCC1O.CC1OC(OC23C(=O)CC(C)(O)CC2(O)C=Cc2c(O)c4c5c(c(-c6c[nH]c7ccccc67)c(=O)oc5c23)C=CC4=O)CCC1O

Sugarmoiety:

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

Other Identifiers

• CNP0422958

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

AD50967

Formula: C35H31O10N

Smiles:

CC1OC(OC23C(=O)CC(C)(O)CC2(O)C=Cc2c(O)c4c5c(c(-c6c[nH]c7ccccc67)c(=O)oc5c23)C=CC4=O)CCC1O

HBA:	11	RingCount:	8
HBD:	5	FractionCSP3:	0.34
AlogP:	3.83	Num_rotatable_bonds:	3
MolWt:	625.63	Num_heavy_atoms:	46
TPSA:	179.52	NumAromaticRings:	4