GD142928

Name:

26-{3-[4-amino-4-hydroxy-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-triazanonacyclo[25.7.1.0¹,²⁴.0⁴,²¹.0⁵,¹⁰.0¹¹,²⁰.0¹⁴,¹⁸.0²¹,³⁴.0³¹,³⁵]pentatriaconta-3,14(18),15,24-tetraene-10-carboxylic acid

Formula:

C59H85O12N7

Smiles:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CCC34C5=CC(C6C(C(CCC(N)O)c7cnc[nH]7)N=C(O)C67CCCC7)C6C(O)C(OC7OCC(O)C(O)C7O)C(C)(CO)C(CCC3(C)C1(CC5)C1Cc3nc[nH]c3NCC12)C64C

Aglycone:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CCC34C5=CC(C6C(C(CCC(N)O)c7cnc[nH]7)N=C(O)C67CCCC7)C6C(O)C(O)C(C)(CO)C(CCC3(C)C1(CC5)C1Cc3nc[nH]c3NCC12)C64C

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0097986

AD57501

Formula: C54H77O8N7

Smiles:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CCC34C5=CC(C6C(C(CCC(N)O)c7cnc[nH]7)N=C(O)C67CCCC7)C6C(O)C(O)C(C)(CO)C(CCC3(C)C1(CC5)C1Cc3nc[nH]c3NCC12)C64C

HBA:	15	RingCount:	12
HBD:	12	FractionCSP3:	0.78
AlogP:	6.0	Num_rotatable_bonds:	9
MolWt:	952.25	Num_heavy_atoms:	69
TPSA:	266.45	NumAromaticRings:	2