GD114320

Name:

31-{4-amino-3-[(cyclohexylamino)methyl]-2,4-dihydroxy-1-(1H-imidazol-4-yl)butyl}-27-hydroxy-6,25-bis(hydroxymethyl)-6,20,21,25,42-pentamethyl-33-oxo-26-[(3,4,5-trihydroxyoxan-2-yl)oxy]-12,14,16,32-tetraazadecacyclo[22.16.2.0³,²⁰.0⁴,⁹.0¹⁰,¹⁹.0¹³,¹⁷.0²¹,⁴¹.0²⁸,⁴².0³⁰,³⁴.0³⁴,³⁸]dotetraconta-2,13(17),14-trien-39-yne-9-carboxylic acid

Formula:

C65H96O13N8

Smiles:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CC3C#CC4CCCC45C(O)=NC(C(c4cnc[nH]4)C(O)C(CNC4CCCCC4)C(N)O)C5CC4C(O)C(OC5OCC(O)C(O)C5O)C(C)(CO)C5CCC(C)(C3C45C)C1(C)C1Cc3nc[nH]c3NCC12

Aglycone:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CC3C#CC4CCCC45C(O)=NC(C(c4cnc[nH]4)C(O)C(CNC4CCCCC4)C(N)O)C5CC4C(O)C(O)C(C)(CO)C5CCC(C)(C3C45C)C1(C)C1Cc3nc[nH]c3NCC12

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0096372

AD44985

Formula: C60H88O9N8

Smiles:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CC3C#CC4CCCC45C(O)=NC(C(c4cnc[nH]4)C(O)C(CNC4CCCCC4)C(N)O)C5CC4C(O)C(O)C(C)(CO)C5CCC(C)(C3C45C)C1(C)C1Cc3nc[nH]c3NCC12

HBA:	17	RingCount:	12
HBD:	14	FractionCSP3:	0.8
AlogP:	5.28	Num_rotatable_bonds:	11
MolWt:	1065.41	Num_heavy_atoms:	77
TPSA:	298.71	NumAromaticRings:	2