GD129162

Name:

5-(tert-butoxy)-4-({10-[(6-{[1-(tert-butoxy)-4-carboxy-1-oxobutan-2-yl]carbamoyl}-3-[(6-{[1-(tert-butoxy)-4-carboxy-1-oxobutan-2-yl]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)-5-oxopentanoic acid

Formula:

C69H107O25N3

Smiles:

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

Aglycone:

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

Sugarmoiety:

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

Other Identifiers

• CNP0359041

AD52321

Formula: C39H61O7N

Smiles:

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

HBA:	8	RingCount:	5
HBD:	3	FractionCSP3:	0.85
AlogP:	7.86	Num_rotatable_bonds:	6
MolWt:	655.92	Num_heavy_atoms:	47
TPSA:	133.49	NumAromaticRings:	0

AD52322

Formula: C10H17O5N

Smiles:

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

HBA:	6	RingCount:	0
HBD:	2	FractionCSP3:	0.7
AlogP:	1.15	Num_rotatable_bonds:	5
MolWt:	231.25	Num_heavy_atoms:	16
TPSA:	96.19	NumAromaticRings:	0