GD126042

Name:

23-({2-[4-amino-4-hydroxy-1-(1H-imidazol-4-yl)butyl]-4-(hydroxymethyl)-5-oxopyrrolidin-3-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:

C57H87O13N7

Smiles:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CCC3C4(C5CCCC5)C(CC5C(CO)C(O)=NC5C(CCC(N)O)c5cnc[nH]5)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(CO)C(O)=NC5C(CCC(N)O)c5cnc[nH]5)C(O)C(O)C(C)(CO)C4CCC3(C)C1(C)C1Cc3nc[nH]c3NCC12

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0284945

AD50982

Formula: C52H79O9N7

Smiles:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CCC3C4(C5CCCC5)C(CC5C(CO)C(O)=NC5C(CCC(N)O)c5cnc[nH]5)C(O)C(O)C(C)(CO)C4CCC3(C)C1(C)C1Cc3nc[nH]c3NCC12

HBA:	16	RingCount:	10
HBD:	13	FractionCSP3:	0.81
AlogP:	4.91	Num_rotatable_bonds:	12
MolWt:	946.24	Num_heavy_atoms:	68
TPSA:	286.68	NumAromaticRings:	2