GD151396

Name:

24-(7'-{3-amino-1,3-dihydroxy-2-[(methylamino)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:

C62H92O13N8

Smiles:

CNCC(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:

CNCC(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

• CNP0096405

AD60384

Formula: C57H84O9N8

Smiles:

CNCC(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:	17	RingCount:	12
HBD:	14	FractionCSP3:	0.79
AlogP:	4.44	Num_rotatable_bonds:	10
MolWt:	1025.35	Num_heavy_atoms:	74
TPSA:	298.71	NumAromaticRings:	2