GD119590

Name:

34-[4-amino-2,4-dihydroxy-1-(1H-imidazol-4-yl)butyl]-38-hydroxy-19,40-bis(hydroxymethyl)-19,40,44,45-tetramethyl-32-oxo-39-[(3,4,5-trihydroxyoxan-2-yl)oxy]-9,11,13,33-tetraazaundecacyclo[35.7.1.0¹,²⁴.0⁵,²².0⁵,⁴⁴.0⁶,¹⁵.0⁸,¹².0¹⁶,²¹.0²⁷,³¹.0³¹,³⁵.0⁴¹,⁴⁵]pentatetraconta-8(12),10,22-trien-25-yne-16-carboxylic acid

Formula:

C60H85O13N7

Smiles:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CC3C#CC4CCCC45C(O)=NC(C(c4cnc[nH]4)C(O)CC(N)O)C5CC4C(O)C(OC5OCC(O)C(O)C5O)C(C)(CO)C5CCC6(C)C1(CCCC36C45C)C1Cc3nc[nH]c3NCC12

Aglycone:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CC3C#CC4CCCC45C(O)=NC(C(c4cnc[nH]4)C(O)CC(N)O)C5CC4C(O)C(O)C(C)(CO)C5CCC6(C)C1(CCCC36C45C)C1Cc3nc[nH]c3NCC12

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0228980

AD47946

Formula: C55H77O9N7

Smiles:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CC3C#CC4CCCC45C(O)=NC(C(c4cnc[nH]4)C(O)CC(N)O)C5CC4C(O)C(O)C(C)(CO)C5CCC6(C)C1(CCCC36C45C)C1Cc3nc[nH]c3NCC12

HBA:	16	RingCount:	12
HBD:	13	FractionCSP3:	0.78
AlogP:	4.66	Num_rotatable_bonds:	8
MolWt:	980.26	Num_heavy_atoms:	71
TPSA:	286.68	NumAromaticRings:	2