GD126211

Name:

{[1-({[6-(7-{8-[50-(6-{[7,11,13,16,17,21-hexahydroxy-22-(4-hydroxy-6-oxooxan-2-yl)-10-methyldocosa-2,4,8,14,18-pentaen-1-yl]carbamoyl}-3,4-dihydroxy-3-methyloxan-2-yl)-4,6,7,10,13,14,18,20,21,22,23,28,30,33,37,43,47,49-octadecahydroxy-12,26,35,42-tetramethyl-15-(sulfooxy)pentaconta-8,24,31,35,39,41,45-heptaen-1-yl]-10-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}-1,2,5,6-tetrahydroxy-4-methylheptyl)-2,3,4-trihydroxyoxan-2-yl]methyl}carbamoyl)-2,3,4-trihydroxy-8-methyltridecan-6-yl]oxy}sulfonic acid

Formula:

C128H220O53N2S2

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)CC5CC(O)CC(=O)O5)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)CC2CC(O)CC(=O)O2)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

• CNP0359303

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

AD51051

Formula: C65H103O20N

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)CC2CC(O)CC(=O)O2)CC(O)C1(C)O

HBA:	21	RingCount:	2
HBD:	17	FractionCSP3:	0.63
AlogP:	3.06	Num_rotatable_bonds:	40
MolWt:	1218.53	Num_heavy_atoms:	86
TPSA:	391.8	NumAromaticRings:	0