GD118377

Name:

23-({2-[4-amino-4-hydroxy-1-(1H-imidazol-4-yl)butyl]-4-(hydroxymethyl)-4-(3-hydroxypropyl)-5-oxopyrrolidin-3-yl}methyl)-24-hydroxy-15,26-bis(hydroxymethyl)-15,22,26,30-tetramethyl-25-[(3,4,5-trihydroxyoxan-2-yl)oxy]-5,7,9-triazaoctacyclo[19.9.3.0¹,¹⁸.0²,¹¹.0⁴,⁸.0¹²,¹⁷.0²¹,³⁰.0²²,²⁷]tritriaconta-4(8),6,18-triene-12-carboxylic acid

Formula:

C58H89O14N7

Smiles:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CCC34CCCC1(C1Cc5nc[nH]c5NCC12)C3(C)CCC1C(C)(CO)C(OC2OCC(O)C(O)C2O)C(O)C(CC2C(C(CCC(N)O)c3cnc[nH]3)N=C(O)C2(CO)CCCO)C14C

Aglycone:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CCC34CCCC1(C1Cc5nc[nH]c5NCC12)C3(C)CCC1C(C)(CO)C(O)C(O)C(CC2C(C(CCC(N)O)c3cnc[nH]3)N=C(O)C2(CO)CCCO)C14C

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0352884

AD47327

Formula: C53H81O10N7

Smiles:

CC1(CO)CCC2(C(=O)O)C(C1)C1=CCC34CCCC1(C1Cc5nc[nH]c5NCC12)C3(C)CCC1C(C)(CO)C(O)C(O)C(CC2C(C(CCC(N)O)c3cnc[nH]3)N=C(O)C2(CO)CCCO)C14C

HBA:	17	RingCount:	10
HBD:	14	FractionCSP3:	0.81
AlogP:	4.41	Num_rotatable_bonds:	14
MolWt:	976.27	Num_heavy_atoms:	70
TPSA:	306.91	NumAromaticRings:	2