GD118479

Name:

32-(3-amino-1,3-dihydroxypropyl)-44-cyclopentyl-27-hydroxy-6,25-bis(hydroxymethyl)-32-(1H-imidazol-4-yl)-6,20,21,25-tetramethyl-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:

C64H89O13N7

Smiles:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CC3C#CC4CCCC45C(O)=NC4C5C(C=CC4(c4cnc[nH]4)C(O)CC(N)O)C4C(O)C(OC5OCC(O)C(O)C5O)C(C)(CO)C5CCC(C)(C3C45C3CCCC3)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)CC(N)O)C4C(O)C(O)C(C)(CO)C5CCC(C)(C3C45C3CCCC3)C1(C)C1Cc3nc[nH]c3NCC12

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0129064

AD47379

Formula: C59H81O9N7

Smiles:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CC3C#CC4CCCC45C(O)=NC4C5C(C=CC4(c4cnc[nH]4)C(O)CC(N)O)C4C(O)C(O)C(C)(CO)C5CCC(C)(C3C45C3CCCC3)C1(C)C1Cc3nc[nH]c3NCC12

HBA:	16	RingCount:	13
HBD:	13	FractionCSP3:	0.76
AlogP:	5.25	Num_rotatable_bonds:	8
MolWt:	1032.34	Num_heavy_atoms:	75
TPSA:	286.68	NumAromaticRings:	2