GD137338

Name:

22-(carbamoylmethyl)-47,49-dichloro-48-{[3-({4-[({4'-chloro-[1,1'-biphenyl]-4-yl}methyl)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-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:

C82H84O24N9Cl3

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)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)C(O)C(C)O2)Oc2ccc(cc2Cl)C1O

Aglycone:

CC1OC(O)CC(C)(NCc2ccc(-c3ccc(Cl)cc3)cc2)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)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O

Sugarmoiety:

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

Other Identifiers

• CNP0067408

AD00714

Formula: C21H24O3NCl

Smiles:

CC1OC(O)CC(C)(NCc2ccc(-c3ccc(Cl)cc3)cc2)C1O

HBA:	4	RingCount:	3
HBD:	3	FractionCSP3:	0.4
AlogP:	3.34	Num_rotatable_bonds:	4
MolWt:	361.87	Num_heavy_atoms:	25
TPSA:	61.72	NumAromaticRings:	2

AD54908

Formula: C55H52O17N8Cl2

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)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O

HBA:	25	RingCount:	10
HBD:	16	FractionCSP3:	0.28
AlogP:	8.49	Num_rotatable_bonds:	8
MolWt:	1143.94	Num_heavy_atoms:	80
TPSA:	428.79	NumAromaticRings:	5