GD137712

Name:

5-(acetyloxy)-6-[(benzoyloxy)methyl]-2-{[4-(benzyloxy)-2-[(benzyloxy)methyl]-5-acetamido-6-[(9-methoxy-9-oxononyl)oxy]oxan-3-yl]oxy}-4-{[3,4,5-tris(benzyloxy)-6-[(benzyloxy)methyl]oxan-2-yl]oxy}oxan-3-yl benzoate

Formula:

C88H99O21N

Smiles:

COC(=O)CCCCCCCCOC1OC(COCc2ccccc2)C(OC2OC(COC(=O)c3ccccc3)C(OC(C)=O)C(OC3OC(COCc4ccccc4)C(OCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)C2OC(=O)c2ccccc2)C(OCc2ccccc2)C1N=C(C)O

Aglycone:

COC(=O)CCCCCCCCO.COC(=O)c1ccccc1.COCc1ccccc1.COCc1ccccc1.O=C(O)c1ccccc1.OCc1ccccc1.OCc1ccccc1.OCc1ccccc1.OCc1ccccc1

Sugarmoiety:

CC(=O)OC1C(O)OC(OC2C(O)OC(O)C(N=C(C)O)C2O)C(O)C1OC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0040081

AD00002

Formula: C7H6O2

Smiles:

O=C(O)c1ccccc1

HBA:	2	RingCount:	1
HBD:	1	FractionCSP3:	0.0
AlogP:	1.38	Num_rotatable_bonds:	1
MolWt:	122.12	Num_heavy_atoms:	9
TPSA:	37.3	NumAromaticRings:	1

AD00042

Formula: C8H10O

Smiles:

COCc1ccccc1

HBA:	1	RingCount:	1
HBD:	0	FractionCSP3:	0.25
AlogP:	1.83	Num_rotatable_bonds:	2
MolWt:	122.17	Num_heavy_atoms:	9
TPSA:	9.23	NumAromaticRings:	1

AD00044

Formula: C7H8O

Smiles:

OCc1ccccc1

HBA:	1	RingCount:	1
HBD:	1	FractionCSP3:	0.14
AlogP:	1.18	Num_rotatable_bonds:	1
MolWt:	108.14	Num_heavy_atoms:	8
TPSA:	20.23	NumAromaticRings:	1

AD00480

Formula: C8H8O2

Smiles:

COC(=O)c1ccccc1

HBA:	2	RingCount:	1
HBD:	0	FractionCSP3:	0.12
AlogP:	1.47	Num_rotatable_bonds:	1
MolWt:	136.15	Num_heavy_atoms:	10
TPSA:	26.3	NumAromaticRings:	1

AD00933

Formula: C10H20O3

Smiles:

COC(=O)CCCCCCCCO

HBA:	3	RingCount:	0
HBD:	1	FractionCSP3:	0.9
AlogP:	1.88	Num_rotatable_bonds:	8
MolWt:	188.27	Num_heavy_atoms:	13
TPSA:	46.53	NumAromaticRings:	0