GD017146

Name:

None

Formula:

C63H107O75N3S16

Smiles:

CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OCc5cn(CCCO[C@@H]6O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]6O[C@@H]6O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](O[C@@H]7O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](O[C@@H]8O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](O[C@@H]9O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]9OS(=O)(=O)O)[C@H]8OS(=O)(=O)O)[C@H]7OS(=O)(=O)O)[C@H]6OS(=O)(=O)O)nn5)CC[C@@]4(C)[C@H]3CC[C@@]12C

Aglycone:

CC(C)CCCC(C)C1CCC2C3CCC4CC(OCc5cn(CCCO)nn5)CCC4(C)C3CCC12C.COS(=O)(=O)O.COS(=O)(=O)O.COS(=O)(=O)O.COS(=O)(=O)O.COS(=O)(=O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O

Sugarmoiety:

OCC1OC(OC2C(O)C(CO)OC(OC3C(O)C(CO)OC(OC4OC(O)OC(OC5OOC(O)OC5O)C4O)C3O)C2O)C(O)C(O)C1O

Other Identifiers

• CHEMBL2078836

AD00034

Formula: H2O4S

Smiles:

O=S(=O)(O)O

HBA:	4	RingCount:	0
HBD:	2	FractionCSP3:	0.0
AlogP:	-0.65	Num_rotatable_bonds:	0
MolWt:	98.08	Num_heavy_atoms:	5
TPSA:	74.6	NumAromaticRings:	0

AD00053

Formula: CH4O4S

Smiles:

COS(=O)(=O)O

HBA:	4	RingCount:	0
HBD:	1	FractionCSP3:	1.0
AlogP:	-0.56	Num_rotatable_bonds:	1
MolWt:	112.11	Num_heavy_atoms:	6
TPSA:	63.6	NumAromaticRings:	0

AD04658

Formula: C33H57O2N3

Smiles:

CC(C)CCCC(C)C1CCC2C3CCC4CC(OCc5cn(CCCO)nn5)CCC4(C)C3CCC12C

HBA:	5	RingCount:	5
HBD:	1	FractionCSP3:	0.94
AlogP:	7.67	Num_rotatable_bonds:	11
MolWt:	527.84	Num_heavy_atoms:	38
TPSA:	60.17	NumAromaticRings:	1