GD142572

Name:

methyl 2-{[6-({4,5-dihydroxy-6-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-2-({11-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]formamido}-3-methylbutanoate

Formula:

C60H95O19N3

Smiles:

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

Aglycone:

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

Sugarmoiety:

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

Other Identifiers

• CNP0386484

AD57371

Formula: C36H57O5N

Smiles:

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

HBA:	6	RingCount:	5
HBD:	2	FractionCSP3:	0.86
AlogP:	7.48	Num_rotatable_bonds:	4
MolWt:	583.85	Num_heavy_atoms:	42
TPSA:	96.19	NumAromaticRings:	0

AD57372

Formula: C7H13O3N

Smiles:

COC(=O)C(N=CO)C(C)C

HBA:	4	RingCount:	0
HBD:	1	FractionCSP3:	0.71
AlogP:	0.77	Num_rotatable_bonds:	3
MolWt:	159.19	Num_heavy_atoms:	11
TPSA:	58.89	NumAromaticRings:	0