GD116801

Name:

27-{[4,5-dihydroxy-5-methyl-6-(2,4,8,14,18,21,23,28,29,30,31,33,37,38,41,44,45,47-octadecahydroxy-9,16,25,39-tetramethyl-50-{4-methyl-8-[2,3,6,7-tetrahydroxy-4-methyl-7-(4,5,6-trihydroxy-6-{[3,4,5-trihydroxy-9-methyl-7-(sulfooxy)tetradecanamido]methyl}oxan-2-yl)heptyl]-1,7-dioxaspiro[5.5]undecan-2-yl}-36-(sulfooxy)pentaconta-5,9,11,15,19,26,42-heptaen-1-yl)oxan-2-yl]formamido}-3,5,7,11,12,15,17,21-octahydroxy-18-methylheptacosa-9,13,19,23,25-pentaenoic acid

Formula:

C128H222O54N2S2

Smiles:

CCCCCC(C)CC(CC(O)C(O)C(O)CC(O)=NCC1(O)OC(C(O)C(O)CC(C)C(O)C(O)CC2CCCC3(CC(C)CC(CCCC(O)CC(O)C(O)C=CC(O)CC(C)C(O)C(O)C(CCC(O)CC(O)C(O)C(O)C(O)C=CC(C)CC(O)CC(O)C=CC(O)CC(C)=CC(O)CC=CC=C(C)C(O)CC=CC(O)CC(O)CC4OC(C(O)=NCC=CC=CCC(O)C=CC(C)C(O)CC(O)C=CC(O)C(O)C=CCC(O)CC(O)CC(O)CC(=O)O)CC(O)C4(C)O)OS(=O)(=O)O)O3)O2)CC(O)C1O)OS(=O)(=O)O

Aglycone:

C=CC(C)CC(O)CC(O)C=CC(O)CC(C)=CC(O)CC=CC=C(C)C(O)CC=CC(O)CC(O)CC1OC(C(O)=NCC=CC=CCC(O)C=CC(C)C(O)CC(O)C=CC(O)C(O)C=CCC(O)CC(O)CC(O)CC(=O)O)CC(O)C1(C)O.CC(O)CCC(OS(=O)(=O)O)C(O)C(O)C(C)CC(O)C=CC(O)C(O)CC(O)CCCC1CC(C)CC2(CCCC(CC(O)C(O)C(C)CC(O)CO)O2)O1.CCCCCC(C)CC(CC(O)C(O)C(O)CC(O)=NC)OS(=O)(=O)O

Sugarmoiety:

OC(O)C(O)C(O)C(O)O.OC1CC(O)C(O)C(O)(O)O1

Other Identifiers

• CNP0035038

AD46455

Formula: C65H105O21N

Smiles:

C=CC(C)CC(O)CC(O)C=CC(O)CC(C)=CC(O)CC=CC=C(C)C(O)CC=CC(O)CC(O)CC1OC(C(O)=NCC=CC=CCC(O)C=CC(C)C(O)CC(O)C=CC(O)C(O)C=CCC(O)CC(O)CC(O)CC(=O)O)CC(O)C1(C)O

HBA:	22	RingCount:	1
HBD:	19	FractionCSP3:	0.63
AlogP:	2.58	Num_rotatable_bonds:	44
MolWt:	1236.54	Num_heavy_atoms:	87
TPSA:	423.03	NumAromaticRings:	0

AD46456

Formula: C38H72O17S

Smiles:

CC(O)CCC(OS(=O)(=O)O)C(O)C(O)C(C)CC(O)C=CC(O)C(O)CC(O)CCCC1CC(C)CC2(CCCC(CC(O)C(O)C(C)CC(O)CO)O2)O1

HBA:	17	RingCount:	2
HBD:	12	FractionCSP3:	0.95
AlogP:	0.22	Num_rotatable_bonds:	26
MolWt:	833.04	Num_heavy_atoms:	56
TPSA:	304.59	NumAromaticRings:	0

AD46457

Formula: C16H33O8NS

Smiles:

CCCCCC(C)CC(CC(O)C(O)C(O)CC(O)=NC)OS(=O)(=O)O

HBA:	9	RingCount:	0
HBD:	5	FractionCSP3:	0.94
AlogP:	1.23	Num_rotatable_bonds:	14
MolWt:	399.51	Num_heavy_atoms:	26
TPSA:	156.88	NumAromaticRings:	0