GD145650

Name:

10-({2-[4-amino-4-hydroxy-1-(1H-imidazol-4-yl)butyl]-4-(hydroxymethyl)-5-oxopyrrolidin-3-yl}methyl)-9-hydroxy-7,18-bis(hydroxymethyl)-2,3,7,11,18-pentamethyl-8-[(3,4,5-trihydroxyoxan-2-yl)oxy]hexacyclo[14.7.2.0²,¹⁵.0³,¹².0⁶,¹¹.0²⁰,²⁵]pentacos-14-ene-25-carboxylic acid

Formula:

C51H80O13N4

Smiles:

CC1(CO)CC2CCCC3CC2(C(=O)O)C(C1)C1=CCC2C4(C)C(CC5C(CO)C(O)=NC5C(CCC(N)O)c5cnc[nH]5)C(O)C(OC5OCC(O)C(O)C5O)C(C)(CO)C4CCC2(C)C13C

Aglycone:

CC1(CO)CC2CCCC3CC2(C(=O)O)C(C1)C1=CCC2C4(C)C(CC5C(CO)C(O)=NC5C(CCC(N)O)c5cnc[nH]5)C(O)C(O)C(C)(CO)C4CCC2(C)C13C

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0421199

AD58444

Formula: C46H72O9N4

Smiles:

CC1(CO)CC2CCCC3CC2(C(=O)O)C(C1)C1=CCC2C4(C)C(CC5C(CO)C(O)=NC5C(CCC(N)O)c5cnc[nH]5)C(O)C(O)C(C)(CO)C4CCC2(C)C13C

HBA:	13	RingCount:	8
HBD:	11	FractionCSP3:	0.85
AlogP:	4.53	Num_rotatable_bonds:	11
MolWt:	825.1	Num_heavy_atoms:	59
TPSA:	245.97	NumAromaticRings:	1