GD140799

Name:

methyl 22-amino-2-[(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy]-65-chloro-21,26,35,38,44,49,54,56,59-nonahydroxy-31,47,64-tris({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2³,⁶.2¹⁴,¹⁷.2¹⁹,³⁴.1⁸,¹².1²³,²⁷.1²⁹,³³.1⁴¹,⁴⁵.0¹⁰,³⁷.0⁴⁶,⁵¹]hexahexaconta-3,5,8,10,12(64),14,16,20,23,25,27(61),29(60),30,32,35,38,41,43,45(57),46(51),47,49,53,55,58,62,65-heptacosaene-52-carboxylate

Formula:

C84H89O35N8Cl

Smiles:

COC(=O)C1N=C(O)C2N=C(O)C(N=C(O)C3N=C(O)C4N=C(O)C(Cc5ccc(cc5)Oc5cc3cc(c5OC3OC(CO)C(O)C(O)C3O)Oc3ccc(cc3Cl)C2OC2CC(N)C(O)C(C)O2)N=C(O)C(N)c2ccc(O)c(c2)Oc2cc(OC3OC(CO)C(O)C(O)C3O)cc4c2)c2ccc(O)c(c2)-c2c(OC3OC(CO)C(O)C(O)C3O)cc(O)cc21

Aglycone:

COC(=O)C1N=C(O)C2N=C(O)C(N=C(O)C3N=C(O)C4N=C(O)C(Cc5ccc(cc5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)C2OC2CC(N)C(O)C(C)O2)N=C(O)C(N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21

Sugarmoiety:

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

Other Identifiers

• CNP0340350

AD56766

Formula: C66H59O20N8Cl

Smiles:

COC(=O)C1N=C(O)C2N=C(O)C(N=C(O)C3N=C(O)C4N=C(O)C(Cc5ccc(cc5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)C2OC2CC(N)C(O)C(C)O2)N=C(O)C(N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21

HBA:	28	RingCount:	14
HBD:	17	FractionCSP3:	0.25
AlogP:	9.31	Num_rotatable_bonds:	3
MolWt:	1307.68	Num_heavy_atoms:	94
TPSA:	461.64	NumAromaticRings:	7