GD117112

Name:

2-[(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy]-22-(carbamoylmethyl)-48-{[3-({4-[(carboxymethyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-47-chloro-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(48),9,11,14,16,29,31,33(45),34(39),35,37,46,49-pentadecaene-40-carboxylic acid

Formula:

C76H91O28N10Cl

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(cc3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(NCC(=O)O)C(O)C(C)O2)Oc2ccc(cc2Cl)C1O

Aglycone:

CC1OC(O)CC(C)(NCC(=O)O)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(OC3CC(C)(N)C(O)C(C)O3)c3ccc(cc3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O

Sugarmoiety:

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

Other Identifiers

• CNP0233862

AD46643

Formula: C9H17O5N

Smiles:

CC1OC(O)CC(C)(NCC(=O)O)C1O

HBA:	6	RingCount:	1
HBD:	4	FractionCSP3:	0.89
AlogP:	-1.09	Num_rotatable_bonds:	3
MolWt:	219.24	Num_heavy_atoms:	15
TPSA:	99.02	NumAromaticRings:	0

AD46644

Formula: C61H66O19N9Cl

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(cc3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O

HBA:	28	RingCount:	11
HBD:	18	FractionCSP3:	0.37
AlogP:	8.07	Num_rotatable_bonds:	10
MolWt:	1252.69	Num_heavy_atoms:	89
TPSA:	473.27	NumAromaticRings:	5