GD143862

Name:

25-{3-[4-amino-4-hydroxy-1-(1H-imidazol-4-yl)butyl]-1-oxo-2-azaspiro[4.4]nonan-4-yl}-38-cyclopentyl-27-hydroxy-6,29-bis(hydroxymethyl)-6,29-dimethyl-28-[(3,4,5-trihydroxyoxan-2-yl)oxy]-12,14,16-triazanonacyclo[24.10.2.0³,²⁰.0⁴,⁹.0¹⁰,¹⁹.0¹³,¹⁷.0²⁰,³³.0³⁰,³⁸.0³³,³⁷]octatriaconta-2,13(17),14-trien-23-yne-9-carboxylic acid

Formula:

C65H93O12N7

Smiles:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CC3CCCC45CCC6C(C)(CO)C(OC7OCC(O)C(O)C7O)C(O)C(C(C7C(C(CCC(N)O)c8cnc[nH]8)N=C(O)C78CCCC8)C#CCCC14C1Cc4nc[nH]c4NCC12)C6(C1CCCC1)C35

Aglycone:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CC3CCCC45CCC6C(C)(CO)C(O)C(O)C(C(C7C(C(CCC(N)O)c8cnc[nH]8)N=C(O)C78CCCC8)C#CCCC14C1Cc4nc[nH]c4NCC12)C6(C1CCCC1)C35

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0093079

AD57840

Formula: C60H85O8N7

Smiles:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CC3CCCC45CCC6C(C)(CO)C(O)C(O)C(C(C7C(C(CCC(N)O)c8cnc[nH]8)N=C(O)C78CCCC8)C#CCCC14C1Cc4nc[nH]c4NCC12)C6(C1CCCC1)C35

HBA:	15	RingCount:	13
HBD:	12	FractionCSP3:	0.8
AlogP:	7.25	Num_rotatable_bonds:	10
MolWt:	1032.38	Num_heavy_atoms:	75
TPSA:	266.45	NumAromaticRings:	2