GD156980

Name:

2-[(4-amino-4,6-dimethyl-5-oxooxan-2-yl)oxy]-48-({3-[(4-amino-4,6-dimethyl-5-oxooxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-22-(carbamoylmethyl)-47,49-dichloro-18,32,35,37-tetrahydroxy-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:

C75H84O26N10Cl2

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(OC3CC(C)(N)C(=O)C(C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(N)C(=O)C(C)O2)Oc2ccc(cc2Cl)C1O

Aglycone:

CC1OC(O)CC(C)(N)C1=O.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(OC3CC(C)(N)C(=O)C(C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O

Sugarmoiety:

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

Other Identifiers

• CNP0224186

AD45629

Formula: C7H13O3N

Smiles:

CC1OC(O)CC(C)(N)C1=O

HBA:	4	RingCount:	1
HBD:	3	FractionCSP3:	0.86
AlogP:	-0.6	Num_rotatable_bonds:	0
MolWt:	159.18	Num_heavy_atoms:	11
TPSA:	72.55	NumAromaticRings:	0

AD60548

Formula: C62H63O19N9Cl2

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(OC3CC(C)(N)C(=O)C(C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O

HBA:	28	RingCount:	11
HBD:	17	FractionCSP3:	0.35
AlogP:	8.93	Num_rotatable_bonds:	10
MolWt:	1285.11	Num_heavy_atoms:	90
TPSA:	470.11	NumAromaticRings:	5