GD146313

Name:

24-{7'-[3-amino-1,3-dihydroxy-2-({[2-(N'-methylcarbamimidamido)ethyl]amino}methyl)propyl]-7'-(1H-imidazol-4-yl)-2'-oxo-1',2',3'a,4',7',7'a-hexahydrospiro[cyclopentane-1,3'-indol]-4'-yl}-25-hydroxy-16,27-bis(hydroxymethyl)-2,16,23,27-tetramethyl-26-[(3,4,5-trihydroxyoxan-2-yl)oxy]-6,8,10-triazaoctacyclo[19.9.3.0¹,²².0²,¹⁹.0³,¹².0⁵,⁹.0¹³,¹⁸.0²³,²⁸]tritriaconta-5(9),7,19-triene-13-carboxylic acid

Formula:

C65H99O13N11

Smiles:

CNC(=N)NCCNCC(C(N)O)C(O)C1(c2cnc[nH]2)C=CC(C2C(O)C(OC3OCC(O)C(O)C3O)C(C)(CO)C3CCC45CCCC(C=C6C7CC(C)(CO)CCC7(C(=O)O)C7CNc8[nH]cnc8CC7C64C)C5C23C)C2C1N=C(O)C21CCCC1

Aglycone:

CNC(=N)NCCNCC(C(N)O)C(O)C1(c2cnc[nH]2)C=CC(C2C(O)C(O)C(C)(CO)C3CCC45CCCC(C=C6C7CC(C)(CO)CCC7(C(=O)O)C7CNc8[nH]cnc8CC7C64C)C5C23C)C2C1N=C(O)C21CCCC1

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0379151

AD58684

Formula: C60H91O9N11

Smiles:

CNC(=N)NCCNCC(C(N)O)C(O)C1(c2cnc[nH]2)C=CC(C2C(O)C(O)C(C)(CO)C3CCC45CCCC(C=C6C7CC(C)(CO)CCC7(C(=O)O)C7CNc8[nH]cnc8CC7C64C)C5C23C)C2C1N=C(O)C21CCCC1

HBA:	20	RingCount:	12
HBD:	17	FractionCSP3:	0.78
AlogP:	3.56	Num_rotatable_bonds:	13
MolWt:	1110.46	Num_heavy_atoms:	80
TPSA:	346.62	NumAromaticRings:	2