GD115312

Name:

64-({3-[(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-25,43,63,65-tetrachloro-2,26,44,47,49-pentahydroxy-21,22,35,38,54,56,59-heptaoxo-31-(sulfooxy)-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2³,⁶.2¹⁴,¹⁷.2¹⁹,³⁴.1⁸,¹².1²³,²⁷.1²⁹,³³.1⁴¹,⁴⁵.0¹⁰,³⁷.0⁴⁶,⁵¹]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid

Formula:

C75H63O29N7Cl4S

Smiles:

CC1OC(OC2C(Oc3c4cc5cc3Oc3ccc(cc3Cl)C(O)C3N=C(O)C(N=C(O)C5N=C(O)C5N=C(O)C(Cc6ccc(c(Cl)c6)O4)NC(=O)C(=O)c4cc(Cl)c(O)c(c4)Oc4cc(OS(=O)(=O)O)cc5c4)c4cc(Cl)c(O)c(c4)-c4c(O)cc(O)cc4C(C(=O)O)N=C3O)OC(CO)C(O)C2O)CC(C)(N)C1O

Aglycone:

CC1OC(O)CC(C)(N)C1O.O=C1NC2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C(O)C3N=C(O)C(N=C(O)C4N=C(O)C(N=C2O)c2cc(cc(OS(=O)(=O)O)c2)Oc2cc(cc(Cl)c2O)C1=O)c1cc(Cl)c(O)c(c1)-c1c(O)cc(O)cc1C(C(=O)O)N=C3O

Sugarmoiety:

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

Other Identifiers

• CNP0305487

AD00183

Formula: C7H15O3N

Smiles:

CC1OC(O)CC(C)(N)C1O

HBA:	4	RingCount:	1
HBD:	4	FractionCSP3:	1.0
AlogP:	-0.81	Num_rotatable_bonds:	0
MolWt:	161.2	Num_heavy_atoms:	11
TPSA:	75.71	NumAromaticRings:	0

AD45589

Formula: C62H40O22N6Cl4S

Smiles:

O=C1NC2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C(O)C3N=C(O)C(N=C(O)C4N=C(O)C(N=C2O)c2cc(cc(OS(=O)(=O)O)c2)Oc2cc(cc(Cl)c2O)C1=O)c1cc(Cl)c(O)c(c1)-c1c(O)cc(O)cc1C(C(=O)O)N=C3O

HBA:	28	RingCount:	13
HBD:	14	FractionCSP3:	0.14
AlogP:	10.15	Num_rotatable_bonds:	3
MolWt:	1346.86	Num_heavy_atoms:	91
TPSA:	459.09	NumAromaticRings:	7