GD141962

Name:

methyl 22-amino-2-[(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy]-65-bromo-64-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-21,26,35,38,44,49,54,56,59-nonahydroxy-30-methyl-31,47-bis({[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:

C90H101O39N8Br

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(OC5OC(C)C(O)C(O)C5O)C(O)C3O)Oc3ccc(cc3Br)C2OC2CC(N)C(O)C(C)O2)N=C(O)C(N)c2ccc(O)c(c2)Oc2cc4cc(OC3OC(CO)C(O)C(O)C3O)c2C)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(cc3Br)C2OC2CC(N)C(O)C(C)O2)N=C(O)C(N)c2ccc(O)c(c2)Oc2cc4cc(O)c2C)c2ccc(O)c(c2)-c2c(O)cc(O)cc21

Sugarmoiety:

CC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0404011

AD57153

Formula: C66H61O20N8Br

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(cc3Br)C2OC2CC(N)C(O)C(C)O2)N=C(O)C(N)c2ccc(O)c(c2)Oc2cc4cc(O)c2C)c2ccc(O)c(c2)-c2c(O)cc(O)cc21

HBA:	28	RingCount:	14
HBD:	17	FractionCSP3:	0.26
AlogP:	9.73	Num_rotatable_bonds:	3
MolWt:	1366.15	Num_heavy_atoms:	95
TPSA:	461.64	NumAromaticRings:	7