GD121819

Name:

19-{[2-amino-1-hydroxy-2-(4-hydroxyphenyl)ethylidene]amino}-48-({3-[(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-2-[(4-amino-5-methoxy-6-methyloxan-2-yl)oxy]-22-benzyl-49-chloro-18,20,23,26,32,37,42,44-octahydroxy-35-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-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:

C85H94O31N9Cl

Smiles:

COC1C(N)CC(OC2c3ccc(c(Cl)c3)Oc3cc4cc(c3OC3OC(CO)C(O)C(O)C3OC3CC(N)C(O)C(C)O3)Oc3ccc(cc3)C(O)C(N=C(O)C(N)c3ccc(O)cc3)C(O)=NC(Cc3ccccc3)C(O)=NC4C(O)=NC3C(O)=NC2C(O)=NC(C(=O)O)c2cc(O)cc(OC4OC(CO)C(O)C(O)C4O)c2-c2cc3ccc2O)OC1C

Aglycone:

CC1OC(O)CC(N)C1O.COC1C(N)CC(OC2c3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3)C(O)C(N=C(O)C(N)c3ccc(O)cc3)C(O)=NC(Cc3ccccc3)C(O)=NC4C(O)=NC3C(O)=NC2C(O)=NC(C(=O)O)c2cc(O)cc(O)c2-c2cc3ccc2O)OC1C

Sugarmoiety:

OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0103962

AD01040

Formula: C6H13O3N

Smiles:

CC1OC(O)CC(N)C1O

HBA:	4	RingCount:	1
HBD:	4	FractionCSP3:	1.0
AlogP:	-1.2	Num_rotatable_bonds:	0
MolWt:	147.17	Num_heavy_atoms:	10
TPSA:	75.71	NumAromaticRings:	0

AD49058

Formula: C67H63O19N8Cl

Smiles:

COC1C(N)CC(OC2c3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3)C(O)C(N=C(O)C(N)c3ccc(O)cc3)C(O)=NC(Cc3ccccc3)C(O)=NC4C(O)=NC3C(O)=NC2C(O)=NC(C(=O)O)c2cc(O)cc(O)c2-c2cc3ccc2O)OC1C

HBA:	27	RingCount:	13
HBD:	17	FractionCSP3:	0.26
AlogP:	9.42	Num_rotatable_bonds:	9
MolWt:	1307.72	Num_heavy_atoms:	94
TPSA:	452.41	NumAromaticRings:	7