GD115142

Name:

2-{[2-(48-{[5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-3,4-dimethoxy-6-methyloxan-2-yl]oxy}-9,29-dihydroxy-18-(1-hydroxyethyl)-21-(1-methoxyethylidene)-40-(methoxymethyl)-16,19,26,31,42,46-hexaoxo-32-oxa-3,13,23,43,49-pentathia-7,17,20,27,45,51,52,53,54,55-decaazanonacyclo[26.16.6.1²,⁵.1¹²,¹⁵.1²²,²⁵.1³⁸,⁴¹.1⁴⁷,⁵⁰.0⁶,¹¹.0³⁴,³⁹]pentapentaconta-2(55),4,6,8,10,12(54),14,22(53),24,34(39),35,37,40,47,50-pentadecaen-8-yl)-1,3-thiazol-4-yl]formamido}prop-2-enamide

Formula:

C74H83O25N13S6

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(OC6CCC(OC7OC(C)C(O)C(OC)C7O)C(C)O6)C(OC)C5OC)s4)C(=O)NC(CSC(=O)c4[nH]c5cccc(c5c4COC)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]c5cccc(c5c4COC)COC(=O)CC2O)c2nc-3cs2)n1)C(=N)O.CC1OC(O)CCC1O

Sugarmoiety:

COC1C(O)OC(C)C(OC2CCC(O)C(C)O2)C1OC.COOOO

Other Identifiers

• CNP0353133

AD00171

Formula: C6H12O3

Smiles:

CC1OC(O)CCC1O

HBA:	3	RingCount:	1
HBD:	2	FractionCSP3:	1.0
AlogP:	-0.14	Num_rotatable_bonds:	0
MolWt:	132.16	Num_heavy_atoms:	9
TPSA:	49.69	NumAromaticRings:	0

AD45492

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]c5cccc(c5c4COC)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