GD149727

Name:

2-[(2-{9,29-dihydroxy-47-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]-18-(1-hydroxyethyl)-21-(1-methoxyethylidene)-39-(methoxymethyl)-16,19,26,31,41,45-hexaoxo-32-oxa-3,13,23,42,48-pentathia-7,17,20,27,44,50,51,53,54,55-decaazanonacyclo[26.15.6.1²,⁵.1¹²,¹⁵.1²²,²⁵.1³⁴,³⁸.1³⁷,⁴⁰.1⁴⁶,⁴⁹.0⁶,¹¹]pentapentaconta-2(55),4,6,8,10,12(54),14,22(53),24,34,36,38(52),39,46,49-pentadecaen-8-yl}-1,3-thiazol-4-yl)formamido]prop-2-enamide

Formula:

C61H61O19N13S6

Smiles:

C=C(N=C(O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(O)=NC(C(C)O)C(O)=NC(=C(C)OC)c2nc(cs2)C(O)=NC2c4nc(c(OC5OC(C)C(O)C(OC)C5OC)s4)C(=O)NC(CSC(=O)c4[nH]c5ccc(cc5c4COC)COC(=O)CC2O)c2nc-3cs2)n1)C(=N)O

Aglycone:

C=C(N=C(O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(O)=NC(C(C)O)C(O)=NC(=C(C)OC)c2nc(cs2)C(O)=NC2c4nc(c(O)s4)C(=O)NC(CSC(=O)c4[nH]c5ccc(cc5c4COC)COC(=O)CC2O)c2nc-3cs2)n1)C(=N)O

Sugarmoiety:

COC1C(O)OC(C)C(O)C1OC

Other Identifiers

• CNP0266798

AD59856

Formula: C53H47O15N13S6

Smiles:

C=C(N=C(O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(O)=NC(C(C)O)C(O)=NC(=C(C)OC)c2nc(cs2)C(O)=NC2c4nc(c(O)s4)C(=O)NC(CSC(=O)c4[nH]c5ccc(cc5c4COC)COC(=O)CC2O)c2nc-3cs2)n1)C(=N)O

HBA:	28	RingCount:	10
HBD:	12	FractionCSP3:	0.25
AlogP:	8.01	Num_rotatable_bonds:	8
MolWt:	1298.44	Num_heavy_atoms:	87
TPSA:	439.42	NumAromaticRings:	8