GD122990

Name:

2-{[(2-{30-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-9,16,19,26,46-pentahydroxy-18-(1-hydroxyethyl)-21-(1-methoxyethylidene)-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:

C59H55O18N13S5

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(cs4)C(O)=NC(COC(=O)c4[nH]c5cccc6c5c4COC2C(OC2CC(C)(O)C(O)C(C)O2)C(=O)OC6)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(cs4)C(O)=NC(COC(=O)c4[nH]c5cccc6c5c4COC2C(O)C(=O)OC6)c2nc-3cs2)n1)C(=N)O

Sugarmoiety:

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

Other Identifiers

• CNP0336342

AD49608

Formula: C52H43O15N13S5

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(cs4)C(O)=NC(COC(=O)c4[nH]c5cccc6c5c4COC2C(O)C(=O)OC6)c2nc-3cs2)n1)C(=N)O

HBA:	28	RingCount:	11
HBD:	11	FractionCSP3:	0.23
AlogP:	7.53	Num_rotatable_bonds:	6
MolWt:	1250.33	Num_heavy_atoms:	85
TPSA:	431.91	NumAromaticRings:	8