GD141361

Name:

17-{2-[4-amino-1-(1H-imidazol-4-yl)butyl]-4-(hydroxymethyl)-5-oxopyrrolidin-3-yl}-19-hydroxy-6,21-bis(hydroxymethyl)-6,21,30-trimethyl-20-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptacyclo[16.10.2.0³,¹².0⁴,⁹.0¹²,²⁵.0²²,³⁰.0²⁵,²⁹]triacont-2-en-15-yne-9-carboxylic acid

Formula:

C53H78O12N4

Smiles:

CC1(CO)CCC2(C(=O)O)CCC34CCC#CC(C5C(CO)C(O)=NC5C(CCCN)c5cnc[nH]5)C5C(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C6CCC37CCCC(C=C4C2C1)C7C56C

Aglycone:

CC1(CO)CCC2(C(=O)O)CCC34CCC#CC(C5C(CO)C(O)=NC5C(CCCN)c5cnc[nH]5)C5C(O)C(O)C(C)(CO)C6CCC37CCCC(C=C4C2C1)C7C56C

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0307893

AD56955

Formula: C48H70O8N4

Smiles:

CC1(CO)CCC2(C(=O)O)CCC34CCC#CC(C5C(CO)C(O)=NC5C(CCCN)c5cnc[nH]5)C5C(O)C(O)C(C)(CO)C6CCC37CCCC(C=C4C2C1)C7C56C

HBA:	12	RingCount:	9
HBD:	10	FractionCSP3:	0.81
AlogP:	4.97	Num_rotatable_bonds:	10
MolWt:	831.11	Num_heavy_atoms:	60
TPSA:	225.74	NumAromaticRings:	1