GD120446

Name:

2-{[10-({6-[(1-carboxy-2-methylbutyl)carbamoyl]-3-({6-[(1-carboxy-2-methylbutyl)carbamoyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl}oxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-2-yl]formamido}-3-methylpentanoic acid

Formula:

C60H95O19N3

Smiles:

CCC(C)C(N=C(O)C1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4C(=O)C=C4C6CC(C)(C(O)=NC(C(=O)O)C(C)CC)CCC6(C)CCC45C)C3(C)C)OC(C(O)=NC(C(=O)O)C(C)CC)C(O)C2O)C(O)C(O)C1O)C(=O)O

Aglycone:

CCC(C)C(N=C(O)C1(C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1)C(=O)O.CCC(C)C(N=CO)C(=O)O.CCC(C)C(N=CO)C(=O)O

Sugarmoiety:

OC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0276818

AD48389

Formula: C36H57O5N

Smiles:

CCC(C)C(N=C(O)C1(C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1)C(=O)O

HBA:	6	RingCount:	5
HBD:	3	FractionCSP3:	0.86
AlogP:	7.78	Num_rotatable_bonds:	5
MolWt:	583.85	Num_heavy_atoms:	42
TPSA:	107.19	NumAromaticRings:	0

AD48390

Formula: C7H13O3N

Smiles:

CCC(C)C(N=CO)C(=O)O

HBA:	4	RingCount:	0
HBD:	2	FractionCSP3:	0.71
AlogP:	1.07	Num_rotatable_bonds:	4
MolWt:	159.18	Num_heavy_atoms:	11
TPSA:	69.89	NumAromaticRings:	0