GD139511

Name:

18-{2-[4-amino-1-(1H-imidazol-4-yl)butyl]-4-(hydroxymethyl)-5-oxopyrrolidin-3-yl}-20-hydroxy-7,22-bis(hydroxymethyl)-7,22,26,27-tetramethyl-21-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptacyclo[17.7.1.0¹,¹⁶.0⁴,¹³.0⁵,¹⁰.0¹³,²⁶.0²³,²⁷]heptacosa-3,16-diene-10-carboxylic acid

Formula:

C51H76O12N4

Smiles:

CC1(CO)CCC2(C(=O)O)CCC34CCC5=CC(C6C(CO)C(O)=NC6C(CCCN)c6cnc[nH]6)C6C(O)C(OC7OCC(O)C(O)C7O)C(C)(CO)C7CCC3(C)C5(CC=C4C2C1)C67C

Aglycone:

CC1(CO)CCC2(C(=O)O)CCC34CCC5=CC(C6C(CO)C(O)=NC6C(CCCN)c6cnc[nH]6)C6C(O)C(O)C(C)(CO)C7CCC3(C)C5(CC=C4C2C1)C67C

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0087698

AD56253

Formula: C46H68O8N4

Smiles:

CC1(CO)CCC2(C(=O)O)CCC34CCC5=CC(C6C(CO)C(O)=NC6C(CCCN)c6cnc[nH]6)C6C(O)C(O)C(C)(CO)C7CCC3(C)C5(CC=C4C2C1)C67C

HBA:	12	RingCount:	9
HBD:	10	FractionCSP3:	0.8
AlogP:	4.88	Num_rotatable_bonds:	10
MolWt:	805.07	Num_heavy_atoms:	58
TPSA:	225.74	NumAromaticRings:	1