GD008101

Name:

RIVIPANSEL SODIUM

Formula:

C58H70O31N6S3

Smiles:

C[C@@H]1O[C@H](O[C@@H]2[C@H](NC(=O)c3cc(=O)[nH]c(=O)[nH]3)C[C@H](C(=O)NCCNC(=O)COCCOCC(=O)Nc3cc(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c34)C[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H](CC3CCCCC3)C(=O)[O-])[C@H]2OC(=O)c2ccccc2)[C@H](O)[C@H](O)[C@H]1O

Aglycone:

O=C(COCCOCC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c12)NCCNC(=O)C1CC(O)C(O)C(NC(=O)c2cc(=O)[nH]c(=O)[nH]2)C1.O=C(O)c1ccccc1.O=C([O-])C(O)CC1CCCCC1

Sugarmoiety:

CC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CHEMBL3833316

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

AD00488

Formula: C9H15O3

Smiles:

O=C([O-])C(O)CC1CCCCC1

HBA:	3	RingCount:	1
HBD:	1	FractionCSP3:	0.89
AlogP:	0.07	Num_rotatable_bonds:	3
MolWt:	171.22	Num_heavy_atoms:	12
TPSA:	60.36	NumAromaticRings:	0

AD06514

Formula: C30H33O19N6S3

Smiles:

O=C(COCCOCC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c12)NCCNC(=O)C1CC(O)C(O)C(NC(=O)c2cc(=O)[nH]c(=O)[nH]2)C1

HBA:	25	RingCount:	4
HBD:	8	FractionCSP3:	0.4
AlogP:	-4.94	Num_rotatable_bonds:	17
MolWt:	877.82	Num_heavy_atoms:	58
TPSA:	412.64	NumAromaticRings:	3