GD126477

Name:

23-({3-[4-amino-2,4-dihydroxy-1-(1H-imidazol-4-yl)butyl]-1-oxo-2-azaspiro[4.4]nonan-4-yl}methyl)-22-cyclopentyl-24-hydroxy-15,26-bis(hydroxymethyl)-1,15,26,30-tetramethyl-25-[(3,4,5-trihydroxyoxan-2-yl)oxy]-5,7,9-triazaheptacyclo[16.12.0.0²,¹¹.0⁴,⁸.0¹²,¹⁷.0²¹,³⁰.0²²,²⁷]triaconta-4(8),6,18-triene-12-carboxylic acid

Formula:

C60H91O13N7

Smiles:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CCC3C4(C5CCCC5)C(CC5C(C(c6cnc[nH]6)C(O)CC(N)O)N=C(O)C56CCCC6)C(O)C(OC5OCC(O)C(O)C5O)C(C)(CO)C4CCC3(C)C1(C)C1Cc3nc[nH]c3NCC12

Aglycone:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CCC3C4(C5CCCC5)C(CC5C(C(c6cnc[nH]6)C(O)CC(N)O)N=C(O)C56CCCC6)C(O)C(O)C(C)(CO)C4CCC3(C)C1(C)C1Cc3nc[nH]c3NCC12

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0421926

AD51178

Formula: C55H83O9N7

Smiles:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CCC3C4(C5CCCC5)C(CC5C(C(c6cnc[nH]6)C(O)CC(N)O)N=C(O)C56CCCC6)C(O)C(O)C(C)(CO)C4CCC3(C)C1(C)C1Cc3nc[nH]c3NCC12

HBA:	16	RingCount:	11
HBD:	13	FractionCSP3:	0.82
AlogP:	5.83	Num_rotatable_bonds:	11
MolWt:	986.31	Num_heavy_atoms:	71
TPSA:	286.68	NumAromaticRings:	2