GD154030

Name:

N-{8-[(5-{[(5-{3-bromo-4-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-5,6-dimethoxy-2-methylbenzoylsulfanyl}-4-hydroxy-6-methyloxan-2-yl)oxy]amino}-4-hydroxy-3-({4-methoxy-5-[(propan-2-yl)amino]oxan-2-yl}oxy)-6-methyloxan-2-yl)oxy]-1-hydroxy-13-{2-[(methylsulfanyl)disulfanyl]ethylidene}-11-oxobicyclo[7.3.1]trideca-4,9-dien-2,6-diyn-10-yl}methoxycarboximidic acid

Formula:

C56H76O21N3S4Br

Smiles:

COC(O)=NC1=C2C(=CCSSSC)C(O)(C#CC=CC#CC2OC2OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(Br)c(OC5OC(C)C(O)C(OC)C5O)c(OC)c4OC)C(C)O3)C(O)C2OC2CC(OC)C(NC(C)C)CO2)CC1=O

Aglycone:

COC(O)=NC1=C2C(=CCSSSC)C(O)(C#CC=CC#CC2O)CC1=O.COC1CC(O)OCC1NC(C)C.COc1c(O)c(Br)c(C)c(C(=O)SC2C(O)CC(ON)OC2C)c1OC

Sugarmoiety:

CC1OC(O)C(O)C(O)C1O.COC1C(O)C(C)OC(O)C1O

Other Identifiers

• CNP0342757

AD02411

Formula: C9H19O3N

Smiles:

COC1CC(O)OCC1NC(C)C

HBA:	4	RingCount:	1
HBD:	2	FractionCSP3:	1.0
AlogP:	0.11	Num_rotatable_bonds:	3
MolWt:	189.26	Num_heavy_atoms:	13
TPSA:	50.72	NumAromaticRings:	0

AD02412

Formula: C16H22O7NSBr

Smiles:

COc1c(O)c(Br)c(C)c(C(=O)SC2C(O)CC(ON)OC2C)c1OC

HBA:	8	RingCount:	2
HBD:	4	FractionCSP3:	0.56
AlogP:	2.11	Num_rotatable_bonds:	5
MolWt:	452.32	Num_heavy_atoms:	26
TPSA:	120.47	NumAromaticRings:	1

AD49533

Formula: C18H17O5NS3

Smiles:

COC(O)=NC1=C2C(=CCSSSC)C(O)(C#CC=CC#CC2O)CC1=O

HBA:	6	RingCount:	2
HBD:	3	FractionCSP3:	0.33
AlogP:	2.03	Num_rotatable_bonds:	5
MolWt:	423.54	Num_heavy_atoms:	27
TPSA:	99.35	NumAromaticRings:	0