GD137857

Name:

48-({3-[(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-2-[(4-amino-5-methoxy-6-methyloxan-2-yl)oxy]-22-benzyl-49-chloro-19-{[2-(3-chloro-4-hydroxyphenyl)-1-hydroxy-2-(methylamino)ethylidene]amino}-18,20,23,26,32,35,42,44-octahydroxy-37-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2³,⁶.2¹⁴,¹⁷.1⁸,¹².1²⁹,³³.0¹⁰,²⁵.0³⁴,³⁹]pentaconta-3,5,8,10,12(48),14,16,20,23,26,29,31,33(45),34(39),35,37,41,43,46,49-icosaene-40-carboxylic acid

Formula:

C87H95O31N9Cl2

Smiles:

CNC(C(O)=NC1C(O)=NC(Cc2ccccc2)C(O)=NC2C(O)=NC3C(O)=NC(C(O)=NC(C(=O)O)c4cc(OC5OC(CO)C(O)C(O)C5O)cc(O)c4-c4cc3ccc4O)C(OC3CC(N)C(OC)C(C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(N)C(O)C(C)O2)Oc2ccc(cc2)C1O)c1ccc(O)c(Cl)c1

Aglycone:

CC1OC(O)CC(N)C1O.CNC(C(O)=NC1C(O)=NC(Cc2ccccc2)C(O)=NC2C(O)=NC3C(O)=NC(C(O)=NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(OC3CC(N)C(OC)C(C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2)C1O)c1ccc(O)c(Cl)c1

Sugarmoiety:

OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0339253

AD01040

Formula: C6H13O3N

Smiles:

CC1OC(O)CC(N)C1O

HBA:	4	RingCount:	1
HBD:	4	FractionCSP3:	1.0
AlogP:	-1.2	Num_rotatable_bonds:	0
MolWt:	147.17	Num_heavy_atoms:	10
TPSA:	75.71	NumAromaticRings:	0

AD55676

Formula: C69H64O19N8Cl2

Smiles:

CNC(C(O)=NC1C(O)=NC(Cc2ccccc2)C(O)=NC2C(O)=NC3C(O)=NC(C(O)=NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(OC3CC(N)C(OC)C(C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2)C1O)c1ccc(O)c(Cl)c1

HBA:	27	RingCount:	13
HBD:	16	FractionCSP3:	0.27
AlogP:	10.34	Num_rotatable_bonds:	10
MolWt:	1356.19	Num_heavy_atoms:	96
TPSA:	438.42	NumAromaticRings:	7