GD121943

Name:

23-({2-[4-amino-2,4-dihydroxy-1-(1H-imidazol-4-yl)-3-[(methylamino)methyl]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:

C59H92O14N8

Smiles:

CNCC(C(N)O)C(O)C(c1cnc[nH]1)C1N=C(O)C(CO)C1CC1C(O)C(OC2OCC(O)C(O)C2O)C(C)(CO)C2CCC3(C)C(CC=C4C5CC(C)(CO)CCC5(C(=O)O)C5CNc6[nH]cnc6CC5C43C)C12C1CCCC1

Aglycone:

CNCC(C(N)O)C(O)C(c1cnc[nH]1)C1N=C(O)C(CO)C1CC1C(O)C(O)C(C)(CO)C2CCC3(C)C(CC=C4C5CC(C)(CO)CCC5(C(=O)O)C5CNc6[nH]cnc6CC5C43C)C12C1CCCC1

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0102076

AD49112

Formula: C54H84O10N8

Smiles:

CNCC(C(N)O)C(O)C(c1cnc[nH]1)C1N=C(O)C(CO)C1CC1C(O)C(O)C(C)(CO)C2CCC3(C)C(CC=C4C5CC(C)(CO)CCC5(C(=O)O)C5CNc6[nH]cnc6CC5C43C)C12C1CCCC1

HBA:	18	RingCount:	10
HBD:	15	FractionCSP3:	0.81
AlogP:	3.32	Num_rotatable_bonds:	14
MolWt:	1005.31	Num_heavy_atoms:	72
TPSA:	318.94	NumAromaticRings:	2