GD147056

Name:

12-(3-amino-1,3-dihydroxy-2-{[(2-{[3-(2-oxoethyl)cyclohexyl]amino}ethyl)amino]methyl}propyl)-7-hydroxy-5,28-bis(hydroxymethyl)-12-(1H-imidazol-4-yl)-3,5,28,42-tetramethyl-15-oxo-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]-14,34,36,38-tetraazadodecacyclo[21.19.3.2¹,⁴.1⁹,¹³.0²,²³.0³,⁸.0¹⁶,²⁰.0²⁵,⁴².0²⁶,³¹.0³²,⁴¹.0³⁵,³⁹.0¹⁶,⁴⁶]octatetraconta-10,24,35(39),36-tetraen-21-yne-31-carboxylic acid

Formula:

C73H105O14N9

Smiles:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CC34C#CC5CCCC56C(O)=NC5C6C(C=CC5(c5cnc[nH]5)C(O)C(CNCCNC5CCCC(CC=O)C5)C(N)O)C5C(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C6CCC(CCC3)(C4C56C)C1(C)C1Cc3nc[nH]c3NCC12

Aglycone:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CC34C#CC5CCCC56C(O)=NC5C6C(C=CC5(c5cnc[nH]5)C(O)C(CNCCNC5CCCC(CC=O)C5)C(N)O)C5C(O)C(O)C(C)(CO)C6CCC(CCC3)(C4C56C)C1(C)C1Cc3nc[nH]c3NCC12

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0102047

AD58905

Formula: C68H97O10N9

Smiles:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CC34C#CC5CCCC56C(O)=NC5C6C(C=CC5(c5cnc[nH]5)C(O)C(CNCCNC5CCCC(CC=O)C5)C(N)O)C5C(O)C(O)C(C)(CO)C6CCC(CCC3)(C4C56C)C1(C)C1Cc3nc[nH]c3NCC12

HBA:	19	RingCount:	14
HBD:	15	FractionCSP3:	0.78
AlogP:	5.17	Num_rotatable_bonds:	15
MolWt:	1200.58	Num_heavy_atoms:	87
TPSA:	327.81	NumAromaticRings:	2