GD150601

Name:

2-[({2-[21-ethylidene-9,16,19,26,46,52-hexahydroxy-18-(1-hydroxyethyl)-30-{[6-(hydroxymethyl)-3,4-dimethoxyoxan-2-yl]oxy}-31,42-dioxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decaazadecacyclo[26.16.6.2²⁹,⁴⁰.1²,⁵.1¹²,¹⁵.1²²,²⁵.1³⁸,⁴¹.1⁴⁷,⁵⁰.0⁶,¹¹.0³⁴,³⁹]heptapentaconta-2(57),4,6,8,10,12(56),14,16,19,22(55),24,26,34(39),35,37,40,45,47,50-nonadecaen-8-yl]-1,3-thiazol-4-yl}(hydroxy)methylidene)amino]prop-2-enimidic acid

Formula:

C59H55O19N13S5

Smiles:

C=C(N=C(O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(O)=NC(C(C)O)C(O)=NC(=CC)c2nc(cs2)C(O)=NC2c4nc(cs4)C(O)=NC(COC(=O)c4c5c6c(cccc6n4O)COC(=O)C(OC4OC(CO)CC(OC)C4OC)C2OC5)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(=CC)c2nc(cs2)C(O)=NC2c4nc(cs4)C(O)=NC(COC(=O)c4c5c6c(cccc6n4O)COC(=O)C(O)C2OC5)c2nc-3cs2)n1)C(=N)O

Sugarmoiety:

COC1CC(CO)OC(O)C1OC

Other Identifiers

• CNP0242057

AD60141

Formula: C51H41O15N13S5

Smiles:

C=C(N=C(O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(O)=NC(C(C)O)C(O)=NC(=CC)c2nc(cs2)C(O)=NC2c4nc(cs4)C(O)=NC(COC(=O)c4c5c6c(cccc6n4O)COC(=O)C(O)C2OC5)c2nc-3cs2)n1)C(=N)O

HBA:	28	RingCount:	11
HBD:	11	FractionCSP3:	0.22
AlogP:	7.27	Num_rotatable_bonds:	5
MolWt:	1236.3	Num_heavy_atoms:	84
TPSA:	432.05	NumAromaticRings:	8