GD114899

Name:

47-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-64-({6-carboxy-4,5-dihydroxy-3-[(1-hydroxydodecylidene)amino]oxan-2-yl}oxy)-32,65-dichloro-2,21,26,31,35,38,44,49,54,56,59-undecahydroxy-22-(methylamino)-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),14,16,20,23,25,27(61),29(60),30,32,35,38,41,43,45(57),46(51),47,49,53,55,58,62,65-heptacosaene-52-carboxylic acid

Formula:

C87H90O30N8Cl2

Smiles:

CCCCCCCCCCCC(O)=NC1C(Oc2c3cc4cc2Oc2ccc(cc2Cl)C(O)C2N=C(O)C(N=C(O)C4N=C(O)C4N=C(O)C(Cc5ccc(cc5)O3)N=C(O)C(NC)c3ccc(O)c(c3)Oc3cc(O)c(Cl)c4c3)c3ccc(O)c(c3)-c3c(OC4OC(COC(C)=O)C(O)C(O)C4O)cc(O)cc3C(C(=O)O)N=C2O)OC(C(=O)O)C(O)C1O

Aglycone:

CCCCCCCCCCCC(=N)O.CNC1C(O)=NC2Cc3ccc(cc3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C(O)C3N=C(O)C(N=C(O)C4N=C(O)C(N=C2O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1C(C(=O)O)N=C3O.COC(C)=O

Sugarmoiety:

O=C(O)C1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0334532

AD00017

Formula: C3H6O2

Smiles:

COC(C)=O

HBA:	2	RingCount:	0
HBD:	0	FractionCSP3:	0.67
AlogP:	0.18	Num_rotatable_bonds:	0
MolWt:	74.08	Num_heavy_atoms:	5
TPSA:	26.3	NumAromaticRings:	0

AD45349

Formula: C12H25ON

Smiles:

CCCCCCCCCCCC(=N)O

HBA:	2	RingCount:	0
HBD:	2	FractionCSP3:	0.92
AlogP:	4.44	Num_rotatable_bonds:	10
MolWt:	199.34	Num_heavy_atoms:	14
TPSA:	44.08	NumAromaticRings:	0

AD45350

Formula: C61H47O18N7Cl2

Smiles:

CNC1C(O)=NC2Cc3ccc(cc3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C(O)C3N=C(O)C(N=C(O)C4N=C(O)C(N=C2O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1C(C(=O)O)N=C3O

HBA:	25	RingCount:	13
HBD:	15	FractionCSP3:	0.17
AlogP:	10.29	Num_rotatable_bonds:	2
MolWt:	1212.96	Num_heavy_atoms:	86
TPSA:	414.17	NumAromaticRings:	7