GD138003

Name:

26-{3-[4-amino-2,4-dihydroxy-1-(1H-imidazol-4-yl)butyl]-1-oxo-2-azaspiro[4.4]nonan-4-yl}-28-hydroxy-7,30-bis(hydroxymethyl)-7,30,34,35-tetramethyl-29-[(3,4,5-trihydroxyoxan-2-yl)oxy]-13,15,17-triazaoctacyclo[25.7.1.0⁴,²¹.0⁵,¹⁰.0¹¹,²⁰.0¹⁴,¹⁸.0²¹,³⁴.0³¹,³⁵]pentatriaconta-3,14(18),15-trien-24-yne-10-carboxylic acid

Formula:

C59H85O13N7

Smiles:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CCC3C4(C)C5C(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C4CCC3(C)C1(CCC#CC5C1C(C(c3cnc[nH]3)C(O)CC(N)O)N=C(O)C13CCCC3)C1Cc3nc[nH]c3NCC12

Aglycone:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CCC3C4(C)C5C(O)C(O)C(C)(CO)C4CCC3(C)C1(CCC#CC5C1C(C(c3cnc[nH]3)C(O)CC(N)O)N=C(O)C13CCCC3)C1Cc3nc[nH]c3NCC12

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0088660

AD55728

Formula: C54H77O9N7

Smiles:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CCC3C4(C)C5C(O)C(O)C(C)(CO)C4CCC3(C)C1(CCC#CC5C1C(C(c3cnc[nH]3)C(O)CC(N)O)N=C(O)C13CCCC3)C1Cc3nc[nH]c3NCC12

HBA:	16	RingCount:	11
HBD:	13	FractionCSP3:	0.78
AlogP:	4.66	Num_rotatable_bonds:	9
MolWt:	968.25	Num_heavy_atoms:	70
TPSA:	286.68	NumAromaticRings:	2