GD144513

Name:

21-({2-[4-amino-4-hydroxy-1-(1H-imidazol-4-yl)butyl]-4-(hydroxymethyl)-5-oxopyrrolidin-3-yl}methyl)-20-hydroxy-7,18-bis(hydroxymethyl)-7,14,18,22-tetramethyl-19-[(3,4,5-trihydroxyoxan-2-yl)oxy]hexacyclo[11.9.3.0¹,¹⁴.0⁴,¹³.0⁵,¹⁰.0¹⁷,²²]pentacos-3-ene-10-carboxylic acid

Formula:

C50H78O13N4

Smiles:

CC1(CO)CCC2(C(=O)O)CCC34CCCC5(CC=C3C2C1)C1(C)C(CC2C(CO)C(O)=NC2C(CCC(N)O)c2cnc[nH]2)C(O)C(OC2OCC(O)C(O)C2O)C(C)(CO)C1CCC45C

Aglycone:

CC1(CO)CCC2(C(=O)O)CCC34CCCC5(CC=C3C2C1)C1(C)C(CC2C(CO)C(O)=NC2C(CCC(N)O)c2cnc[nH]2)C(O)C(O)C(C)(CO)C1CCC45C

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0099657

AD58075

Formula: C45H70O9N4

Smiles:

CC1(CO)CCC2(C(=O)O)CCC34CCCC5(CC=C3C2C1)C1(C)C(CC2C(CO)C(O)=NC2C(CCC(N)O)c2cnc[nH]2)C(O)C(O)C(C)(CO)C1CCC45C

HBA:	13	RingCount:	8
HBD:	11	FractionCSP3:	0.84
AlogP:	4.43	Num_rotatable_bonds:	11
MolWt:	811.07	Num_heavy_atoms:	58
TPSA:	245.97	NumAromaticRings:	1