GD007310

Name:

[5-({5-[(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-2-yl)oxy]-4-hydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-{[2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icos-11-en-16-yl]oxy}oxan-3-yl]oxidanesulfonic acid

Formula:

C59H94O32S2

Smiles:

CO[C@@H]1[C@H](O)[C@H](O[C@@H]2[C@H](O)[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@@H]4[C@H](O[C@@H]5CC[C@]6(C)C7=CC[C@]89C(=O)O[C@](C)(CCCC(C)C)[C@H]8C(=O)C[C@@]9(C)[C@H]7CC[C@H]6C5(C)C)OC[C@H](OS(=O)(=O)O)[C@H]4O)[C@@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)O[C@H](COS(=O)(=O)O)[C@H]2O)O[C@H](CO)[C@H]1O

Aglycone:

CC(C)CCCC1(C)OC(=O)C23CC=C4C(CCC5C4(C)CCC(O)C5(C)C)C2(C)CC(=O)C13.COS(=O)(=O)O.O=S(=O)(O)O

Sugarmoiety:

COC1C(O)C(CO)OC(OC2C(O)C(O)OC(OC3C(C)OC(OC4C(O)OCC(O)C4O)C(OC4OCC(O)C(O)C4O)C3O)C2O)C1O

Other Identifiers

• CHEMBL3601990
• CNP0097225

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

AD05963

Formula: C30H46O4

Smiles:

CC(C)CCCC1(C)OC(=O)C23CC=C4C(CCC5C4(C)CCC(O)C5(C)C)C2(C)CC(=O)C13

HBA:	4	RingCount:	5
HBD:	1	FractionCSP3:	0.87
AlogP:	6.25	Num_rotatable_bonds:	4
MolWt:	470.69	Num_heavy_atoms:	34
TPSA:	63.6	NumAromaticRings:	0