GD138620

Name:

32-(3-amino-1,3-dihydroxy-2-{[(2-{[3-(2-oxoethyl)cyclohexyl]amino}ethyl)amino]methyl}propyl)-27-hydroxy-6,25-bis(hydroxymethyl)-32-(1H-imidazol-4-yl)-6,20,21,25,44-pentamethyl-35-oxo-26-[(3,4,5-trihydroxyoxan-2-yl)oxy]-12,14,16,34-tetraazaundecacyclo[22.18.2.1²⁹,³³.0³,²⁰.0⁴,⁹.0¹⁰,¹⁹.0¹³,¹⁷.0²¹,⁴³.0²⁸,⁴⁴.0³⁶,⁴⁰.0³⁶,⁴⁵]pentatetraconta-2,13(17),14,30-tetraen-41-yne-9-carboxylic acid

Formula:

C71H103O14N9

Smiles:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CC3C#CC4CCCC45C(O)=NC4C5C(C=CC4(c4cnc[nH]4)C(O)C(CNCCNC4CCCC(CC=O)C4)C(N)O)C4C(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)=NC4C5C(C=CC4(c4cnc[nH]4)C(O)C(CNCCNC4CCCC(CC=O)C4)C(N)O)C4C(O)C(O)C(C)(CO)C5CCC(C)(C3C45C)C1(C)C1Cc3nc[nH]c3NCC12

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0316292

AD55935

Formula: C66H95O10N9

Smiles:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CC3C#CC4CCCC45C(O)=NC4C5C(C=CC4(c4cnc[nH]4)C(O)C(CNCCNC4CCCC(CC=O)C4)C(N)O)C4C(O)C(O)C(C)(CO)C5CCC(C)(C3C45C)C1(C)C1Cc3nc[nH]c3NCC12

HBA:	19	RingCount:	13
HBD:	15	FractionCSP3:	0.77
AlogP:	4.63	Num_rotatable_bonds:	15
MolWt:	1174.54	Num_heavy_atoms:	85
TPSA:	327.81	NumAromaticRings:	2