GD117935

Name:

2-[(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy]-48-{[3,4-dihydroxy-5-(hydroxymethyl)-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]cyclohexyl]oxy}-18,20,23,26,32,35,37,42,44-nonahydroxy-19-{[1-hydroxy-4-methyl-2-(methylamino)pentylidene]amino}-22-[(C-hydroxycarbonimidoyl)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),14,16,20,23,26,29,31,33(45),34(39),35,37,41,43,46,49-icosaene-40-carboxylic acid

Formula:

C73H89O27N9

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(c3OC2CC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)Oc2ccc(cc2)C1O

Aglycone:

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(c3OC2CC(CO)C(O)C(O)C2O)Oc2ccc(cc2)C1O

Sugarmoiety:

CC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0279780

AD47093

Formula: C67H79O23N9

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(c3OC2CC(CO)C(O)C(O)C2O)Oc2ccc(cc2)C1O

HBA:	32	RingCount:	12
HBD:	21	FractionCSP3:	0.43
AlogP:	5.55	Num_rotatable_bonds:	13
MolWt:	1378.41	Num_heavy_atoms:	99
TPSA:	543.19	NumAromaticRings:	5