GD141037

Name:

7-{2-[4-amino-1-(1H-imidazol-4-yl)butyl]-4-(hydroxymethyl)-5-oxopyrrolidin-3-yl}-9-hydroxy-11,22-bis(hydroxymethyl)-11,15,22,30-tetramethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptacyclo[18.7.2.1⁸,¹².0²,¹⁵.0²,¹⁹.0²⁴,²⁹.0¹⁶,³⁰]triacont-18-en-5-yne-29-carboxylic acid

Formula:

C54H80O12N4

Smiles:

CC1(CO)CC2CCCC3CC2(C(=O)O)C(C1)C1=CCC2C4(C)C5C(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C4CCC2(C)C13CCC#CC5C1C(CO)C(O)=NC1C(CCCN)c1cnc[nH]1

Aglycone:

CC1(CO)CC2CCCC3CC2(C(=O)O)C(C1)C1=CCC2C4(C)C5C(O)C(O)C(C)(CO)C4CCC2(C)C13CCC#CC5C1C(CO)C(O)=NC1C(CCCN)c1cnc[nH]1

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0119270

AD56849

Formula: C49H72O8N4

Smiles:

CC1(CO)CC2CCCC3CC2(C(=O)O)C(C1)C1=CCC2C4(C)C5C(O)C(O)C(C)(CO)C4CCC2(C)C13CCC#CC5C1C(CO)C(O)=NC1C(CCCN)c1cnc[nH]1

HBA:	12	RingCount:	9
HBD:	10	FractionCSP3:	0.82
AlogP:	5.21	Num_rotatable_bonds:	10
MolWt:	845.13	Num_heavy_atoms:	61
TPSA:	225.74	NumAromaticRings:	1