GD029146

Name:

None

Formula:

C102H120O33N10Cl2

Smiles:

CCCCCCCCO[C@H]1[C@@H](OCCCCCCCC)[C@H](O)[C@@H](COCCOCCOCCOCCOCc2cn([C@@H]3C(=O)N[C@@H]4Cc5ccc(c(Cl)c5)Oc5cc6cc(c5O)Oc5ccc(cc5Cl)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H]5NC(=O)[C@H](NC(=O)[C@H]6NC(=O)[C@H](NC4=O)c4cc(O)cc(c4)Oc4cc3ccc4O)c3ccc(O)c(c3)-c3c(O)cc(O)cc3[C@H](C(=O)O)NC5=O)nn2)O[C@H]1OC

Aglycone:

CCCCCCCCO.CCCCCCCCO.COCCOCCOCCOCCOCc1cn(C2C(=O)NC3Cc4ccc(c(Cl)c4)Oc4cc5cc(c4O)Oc4ccc(cc4Cl)C(O)C4NC(=O)C(NC(=O)C5NC(=O)C(NC3=O)c3cc(O)cc(c3)Oc3cc2ccc3O)c2ccc(O)c(c2)-c2c(O)cc(O)cc2C(C(=O)O)NC4=O)nn1

Sugarmoiety:

CC(=O)NC1C(O)OC(CO)C(O)C1O.COC1OC(O)C(O)C(O)C1O

Other Identifiers

• CHEMBL3310643

AD00023

Formula: C8H18O

Smiles:

CCCCCCCCO

HBA:	1	RingCount:	0
HBD:	1	FractionCSP3:	1.0
AlogP:	2.34	Num_rotatable_bonds:	6
MolWt:	130.23	Num_heavy_atoms:	9
TPSA:	20.23	NumAromaticRings:	0

AD10770

Formula: C72H65O23N9Cl2

Smiles:

COCCOCCOCCOCCOCc1cn(C2C(=O)NC3Cc4ccc(c(Cl)c4)Oc4cc5cc(c4O)Oc4ccc(cc4Cl)C(O)C4NC(=O)C(NC(=O)C5NC(=O)C(NC3=O)c3cc(O)cc(c3)Oc3cc2ccc3O)c2ccc(O)c(c2)-c2c(O)cc(O)cc2C(C(=O)O)NC4=O)nn1

HBA:	32	RingCount:	14
HBD:	14	FractionCSP3:	0.27
AlogP:	5.38	Num_rotatable_bonds:	16
MolWt:	1471.24	Num_heavy_atoms:	104
TPSA:	458.06	NumAromaticRings:	8