GD138722

Name:

22-(carbamoylmethyl)-47,49-dichloro-48-({3-[(4-{[2-(decylamino)ethyl]amino}-5-hydroxy-4,6-dimethyloxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-2,18,32,35,37-pentahydroxy-19-[4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-36-{[(phosphonomethyl)amino]methyl}-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),14,16,29,31,33(45),34(39),35,37,46,49-pentadecaene-40-carboxylic acid

Formula:

C82H106O27N11PCl2

Smiles:

CCCCCCCCCCNCCNC1(C)CC(OC2C(Oc3c4cc5cc3Oc3ccc(cc3Cl)C(O)C3N=C(O)C(N=C(O)C5N=C(O)C(CC(=N)O)N=C(O)C(N=C(O)C(CC(C)C)NC)C(O)c5ccc(c(Cl)c5)O4)c4ccc(O)c(c4)-c4c(cc(O)c(CNCP(=O)(O)O)c4O)C(C(=O)O)N=C3O)OC(CO)C(O)C2O)OC(C)C1O

Aglycone:

CCCCCCCCCCNCCNC1(C)CC(O)OC(C)C1O.CNC(CC(C)C)C(O)=NC1C(O)=NC(CC(=N)O)C(O)=NC2C(O)=NC3C(O)=NC(C(O)=NC(C(=O)O)c4cc(O)c(CNCP(=O)(O)O)c(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O

Sugarmoiety:

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

Other Identifiers

• CNP0074901

AD02294

Formula: C19H40O3N2

Smiles:

CCCCCCCCCCNCCNC1(C)CC(O)OC(C)C1O

HBA:	5	RingCount:	1
HBD:	4	FractionCSP3:	1.0
AlogP:	2.55	Num_rotatable_bonds:	13
MolWt:	344.54	Num_heavy_atoms:	24
TPSA:	73.75	NumAromaticRings:	0

AD55967

Formula: C57H58O20N9PCl2

Smiles:

CNC(CC(C)C)C(O)=NC1C(O)=NC(CC(=N)O)C(O)=NC2C(O)=NC3C(O)=NC(C(O)=NC(C(=O)O)c4cc(O)c(CNCP(=O)(O)O)c(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O

HBA:	29	RingCount:	10
HBD:	19	FractionCSP3:	0.31
AlogP:	7.71	Num_rotatable_bonds:	12
MolWt:	1266.99	Num_heavy_atoms:	87
TPSA:	498.35	NumAromaticRings:	5