GD130127

Name:

1-(6-{6-[6-(6-{6-[7-(6-amino-19-chlorononadeca-1,3,8,10,18-pentaen-12,16-diyn-1-yl)-22-hydroxy-2,6,11,15,20-pentaoxapentacyclo[12.9.0.0³,¹².0⁵,¹⁰.0¹⁶,²¹]tricosan-19-yl]-7-methyl-octahydropyrano[3,2-b]pyran-2-yl}-3,8-dihydroxy-octahydropyrano[3,2-b]pyran-2-yl)-8-chloro-3-hydroxy-octahydropyrano[3,2-b]pyran-2-yl]-3,4-dihydroxy-octahydropyrano[3,2-b]pyran-2-yl}-3,4,5-trihydroxyoxan-2-yl)-11-chloro-3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-8-{[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]hexadeca-13,15-diyne-2,6,7,9,10-pentol

Formula:

C110H154O44NCl3

Smiles:

C#CC#CCC(Cl)C(O)C(O)C(OC1OC(C(O)CO)C(O)C1O)C(O)C(O)CC(OC1OCC(O)C(O)C1O)C(OC1OC(CO)C(O)C1O)C(O)CC1OC(C2OC3CCC(C4OC5C(Cl)CC(C6OC7C(O)CC(C8CCC9OC(C%10CCC%11OC%12CC%13OC%14CCC(C=CC=CCC(N)CC=CC=CC#CCCC#CC=CCl)OC%14CC%13OC%12CC(O)C%11O%10)C(C)CC9O8)OC7CC6O)OC5CC4O)OC3C(O)C2O)C(O)C(O)C1O

Aglycone:

C#CC#CCCCl.CC(O)C(O)C(C)O.CC1CC2OC(C3CC(O)C4OC(C5CC(Cl)C6OC(C7CCC8OCC(O)C(O)C8O7)C(O)CC6O5)C(O)CC4O3)CCC2OC1C1CCC2OC3CC4OC5CCC(C=CC=CCC(N)CC=CC=CC#CCCC#CC=CCl)OC5CC4OC3CC(O)C2O1

Sugarmoiety:

OCC(O)C1OC(O)C(O)C1O.OCC1OC(OC(C(O)CC2OC(O)C(O)C(O)C2O)C(COO)OC2OCC(O)C(O)C2O)C(O)C1O.OO

Other Identifiers

• CNP0046804

AD45874

Formula: C7H5Cl

Smiles:

C#CC#CCCCl

HBA:	0	RingCount:	0
HBD:	0	FractionCSP3:	0.33
AlogP:	1.25	Num_rotatable_bonds:	1
MolWt:	112.56	Num_heavy_atoms:	7
TPSA:	0.0	NumAromaticRings:	0

AD45875

Formula: C5H12O3

Smiles:

CC(O)C(O)C(C)O

HBA:	3	RingCount:	0
HBD:	3	FractionCSP3:	1.0
AlogP:	-0.89	Num_rotatable_bonds:	2
MolWt:	120.15	Num_heavy_atoms:	8
TPSA:	60.69	NumAromaticRings:	0

AD52723

Formula: C72H97O19NCl2

Smiles:

CC1CC2OC(C3CC(O)C4OC(C5CC(Cl)C6OC(C7CCC8OCC(O)C(O)C8O7)C(O)CC6O5)C(O)CC4O3)CCC2OC1C1CCC2OC3CC4OC5CCC(C=CC=CCC(N)CC=CC=CC#CCCC#CC=CCl)OC5CC4OC3CC(O)C2O1

HBA:	20	RingCount:	13
HBD:	8	FractionCSP3:	0.8
AlogP:	5.12	Num_rotatable_bonds:	12
MolWt:	1327.44	Num_heavy_atoms:	92
TPSA:	267.39	NumAromaticRings:	0