GD143022

Name:

26-{2-[4-amino-2,4-dihydroxy-1-(1H-imidazol-4-yl)butyl]-4-(hydroxymethyl)-5-oxopyrrolidin-3-yl}-28-hydroxy-7,30-bis(hydroxymethyl)-7,30,34,35-tetramethyl-29-[(3,4,5-trihydroxyoxan-2-yl)oxy]-13,15,17-triazanonacyclo[25.7.1.0¹,²⁴.0⁴,²¹.0⁵,¹⁰.0¹¹,²⁰.0¹⁴,¹⁸.0²¹,³⁴.0³¹,³⁵]pentatriaconta-3,14(18),15,24-tetraene-10-carboxylic acid

Formula:

C56H81O14N7

Smiles:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CCC34C5=CC(C6C(CO)C(O)=NC6C(c6cnc[nH]6)C(O)CC(N)O)C6C(O)C(OC7OCC(O)C(O)C7O)C(C)(CO)C(CCC3(C)C1(CC5)C1Cc3nc[nH]c3NCC12)C64C

Aglycone:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CCC34C5=CC(C6C(CO)C(O)=NC6C(c6cnc[nH]6)C(O)CC(N)O)C6C(O)C(O)C(C)(CO)C(CCC3(C)C1(CC5)C1Cc3nc[nH]c3NCC12)C64C

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0094290

AD57538

Formula: C51H73O10N7

Smiles:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CCC34C5=CC(C6C(CO)C(O)=NC6C(c6cnc[nH]6)C(O)CC(N)O)C6C(O)C(O)C(C)(CO)C(CCC3(C)C1(CC5)C1Cc3nc[nH]c3NCC12)C64C

HBA:	17	RingCount:	11
HBD:	14	FractionCSP3:	0.76
AlogP:	3.02	Num_rotatable_bonds:	10
MolWt:	944.18	Num_heavy_atoms:	68
TPSA:	306.91	NumAromaticRings:	2