GD140696

Name:

30-[4-amino-2,4-dihydroxy-1-(1H-imidazol-4-yl)butyl]-38-hydroxy-15,40-bis(hydroxymethyl)-15,36,40,44-tetramethyl-28-oxo-39-[(3,4,5-trihydroxyoxan-2-yl)oxy]-5,7,9,29-tetraazadodecacyclo[32.10.2.0¹,¹⁸.0²,¹¹.0⁴,⁸.0¹²,¹⁷.0²⁰,³⁵.0²³,²⁷.0²⁷,³¹.0³²,³⁷.0³⁵,⁴⁴.0³⁶,⁴¹]hexatetraconta-4(8),6,18,33-tetraen-21-yne-12-carboxylic acid

Formula:

C61H83O13N7

Smiles:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CC3C#CC4CCCC45C(O)=NC(C(c4cnc[nH]4)C(O)CC(N)O)C5C4C=C5CCC1(C1Cc6nc[nH]c6NCC12)C1(C)CCC2C(C)(CO)C(OC6OCC(O)C(O)C6O)C(O)C4C2(C)C531

Aglycone:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CC3C#CC4CCCC45C(O)=NC(C(c4cnc[nH]4)C(O)CC(N)O)C5C4C=C5CCC1(C1Cc6nc[nH]c6NCC12)C1(C)CCC2C(C)(CO)C(O)C(O)C4C2(C)C531

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0094083

AD56724

Formula: C56H75O9N7

Smiles:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CC3C#CC4CCCC45C(O)=NC(C(c4cnc[nH]4)C(O)CC(N)O)C5C4C=C5CCC1(C1Cc6nc[nH]c6NCC12)C1(C)CCC2C(C)(CO)C(O)C(O)C4C2(C)C531

HBA:	16	RingCount:	13
HBD:	13	FractionCSP3:	0.75
AlogP:	4.44	Num_rotatable_bonds:	8
MolWt:	990.26	Num_heavy_atoms:	72
TPSA:	286.68	NumAromaticRings:	2