GD121911

Name:

53-amino-63,65-dichloro-64-{[4,5-dihydroxy-6-(hydroxymethyl)-3-(10-methylundecanamido)oxan-2-yl]oxy}-18-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-25,30,43,48-tetrahydroxy-20,36,39,54,56,59-hexaoxo-27-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,46-trioxa-21,35,38,55,57,60-hexaazaundecacyclo[38.15.2.2³,⁶.2¹⁴,¹⁷.2¹⁹,³⁴.1⁸,¹².1²⁹,³³.1⁴¹,⁴⁵.0¹⁰,³⁷.0²³,²⁸.0⁴⁷,⁵²]hexahexaconta-3,5,8(64),9,11,14,16,23(28),24,26,29(61),30,32,41,43,45(58),47(52),48,50,62,65-henicosaene-22-carboxylic acid

Formula:

C92H101O33N9Cl2

Smiles:

CC(O)=NC1C(OC2c3ccc(c(Cl)c3)Oc3cc4cc(c3OC3OC(CO)C(O)C(O)C3N=C(O)CCCCCCCCC(C)C)Oc3ccc(cc3Cl)CC3N=C(O)C(N)c5cccc(O)c5Oc5cc(O)cc(c5)C(N=C3O)C(O)=NC4C(O)=NC3C(O)=NC2C(O)=NC(C(=O)O)c2cc(O)cc(OC4OC(CO)C(O)C(O)C4O)c2-c2cc3ccc2O)OC(CO)C(O)C1O

Aglycone:

CC(C)CCCCCCCCC(=N)O.NC1C(O)=NC2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C(O)C3N=C(O)C(N=C(O)C4N=C(O)C(N=C2O)c2cc(O)cc(c2)Oc2c(O)cccc21)c1ccc(O)c(c1)-c1c(O)cc(O)cc1C(C(=O)O)N=C3O

Sugarmoiety:

CC(O)=NC1C(O)OC(CO)C(O)C1O.OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0038410

AD49097

Formula: C12H25ON

Smiles:

CC(C)CCCCCCCCC(=N)O

HBA:	2	RingCount:	0
HBD:	2	FractionCSP3:	0.92
AlogP:	4.3	Num_rotatable_bonds:	9
MolWt:	199.34	Num_heavy_atoms:	14
TPSA:	44.08	NumAromaticRings:	0

AD49098

Formula: C60H45O18N7Cl2

Smiles:

NC1C(O)=NC2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C(O)C3N=C(O)C(N=C(O)C4N=C(O)C(N=C2O)c2cc(O)cc(c2)Oc2c(O)cccc21)c1ccc(O)c(c1)-c1c(O)cc(O)cc1C(C(=O)O)N=C3O

HBA:	25	RingCount:	13
HBD:	16	FractionCSP3:	0.16
AlogP:	10.03	Num_rotatable_bonds:	1
MolWt:	1198.94	Num_heavy_atoms:	85
TPSA:	428.16	NumAromaticRings:	7