GD130971

Name:

18'-{2-[4-amino-1-(1H-imidazol-4-yl)butyl]-4-(hydroxymethyl)-5-oxopyrrolidin-3-yl}-20'-hydroxy-7',22'-bis(hydroxymethyl)-7',22',26',27'-tetramethyl-21'-[(3,4,5-trihydroxyoxan-2-yl)oxy]spiro[cyclopentane-1,25'-hexacyclo[17.7.1.0⁴,¹³.0⁵,¹⁰.0¹³,²⁶.0²³,²⁷]heptacosan]-3'-en-16'-yne-10'-carboxylic acid

Formula:

C55H82O12N4

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)C6CC7(CCCC7)C3(C)C(CC=C4C2C1)C56C

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)C6CC7(CCCC7)C3(C)C(CC=C4C2C1)C56C

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0417137

AD53076

Formula: C50H74O8N4

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)C6CC7(CCCC7)C3(C)C(CC=C4C2C1)C56C

HBA:	12	RingCount:	9
HBD:	10	FractionCSP3:	0.82
AlogP:	5.75	Num_rotatable_bonds:	10
MolWt:	859.16	Num_heavy_atoms:	62
TPSA:	225.74	NumAromaticRings:	1