GD119670

Name:

32-{3-amino-1,3-dihydroxy-2-[({2-[(3-methyl-5-oxopentyl)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:

C69H101O14N9

Smiles:

CC(CC=O)CCNCCNCC(C(N)O)C(O)C1(c2cnc[nH]2)C=CC2C3C1N=C(O)C31CCCC1C#CC1C=C3C4CC(C)(CO)CCC4(C(=O)O)C4CNc5[nH]cnc5CC4C3(C)C3(C)CCC4C(C)(CO)C(OC5OCC(O)C(O)C5O)C(O)C2C4(C)C13

Aglycone:

CC(CC=O)CCNCCNCC(C(N)O)C(O)C1(c2cnc[nH]2)C=CC2C3C1N=C(O)C31CCCC1C#CC1C=C3C4CC(C)(CO)CCC4(C(=O)O)C4CNc5[nH]cnc5CC4C3(C)C3(C)CCC4C(C)(CO)C(O)C(O)C2C4(C)C13

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0420300

AD47990

Formula: C64H93O10N9

Smiles:

CC(CC=O)CCNCCNCC(C(N)O)C(O)C1(c2cnc[nH]2)C=CC2C3C1N=C(O)C31CCCC1C#CC1C=C3C4CC(C)(CO)CCC4(C(=O)O)C4CNc5[nH]cnc5CC4C3(C)C3(C)CCC4C(C)(CO)C(O)C(O)C2C4(C)C13

HBA:	19	RingCount:	12
HBD:	15	FractionCSP3:	0.77
AlogP:	4.1	Num_rotatable_bonds:	17
MolWt:	1148.5	Num_heavy_atoms:	83
TPSA:	327.81	NumAromaticRings:	2