GD142477

Name:

3-{[6-hydroxy-3-(3-hydroxypropoxy)-4-({[iminiumyl(methylamino)methyl]amino}oxy)-5-{5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]icosa-2(10),3,8,13,15,17-hexaen-15-ylperoxy}oxan-2-yl]methoxy}-3-oxopropanoate

Formula:

C30H35O15N3

Smiles:

CNC(=N)NOC1C(OOc2ccc3c(c2)C2Oc4cc5c(cc4C2CO3)OCO5)C(O)OC(COC(=O)CC(=O)O)C1OCCCO

Aglycone:

CNC(=N)NO.COC(=O)CC(=O)O.OCCCO.OOc1ccc2c(c1)C1Oc3cc4c(cc3C1CO2)OCO4

Sugarmoiety:

OC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0192120

AD03058

Formula: C3H8O2

Smiles:

OCCCO

HBA:	2	RingCount:	0
HBD:	2	FractionCSP3:	1.0
AlogP:	-0.64	Num_rotatable_bonds:	2
MolWt:	76.09	Num_heavy_atoms:	5
TPSA:	40.46	NumAromaticRings:	0

AD04733

Formula: C4H6O4

Smiles:

COC(=O)CC(=O)O

HBA:	4	RingCount:	0
HBD:	1	FractionCSP3:	0.5
AlogP:	-0.37	Num_rotatable_bonds:	2
MolWt:	118.09	Num_heavy_atoms:	8
TPSA:	63.6	NumAromaticRings:	0

AD47742

Formula: C16H12O6

Smiles:

OOc1ccc2c(c1)C1Oc3cc4c(cc3C1CO2)OCO4

HBA:	6	RingCount:	5
HBD:	1	FractionCSP3:	0.25
AlogP:	2.88	Num_rotatable_bonds:	1
MolWt:	300.27	Num_heavy_atoms:	22
TPSA:	66.38	NumAromaticRings:	2

AD49307

Formula: C2H7ON3

Smiles:

CNC(=N)NO

HBA:	4	RingCount:	0
HBD:	4	FractionCSP3:	0.5
AlogP:	-0.88	Num_rotatable_bonds:	0
MolWt:	89.1	Num_heavy_atoms:	6
TPSA:	68.14	NumAromaticRings:	0