GD130458

Name:

[2-(10-{[3-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-1,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicene-4a-carbonyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid

Formula:

C53H86O24S

Smiles:

CC1=CCC2(C(=O)OC3OC(CO)C(O)C(O)C3OS(=O)(=O)O)CCC3(C)C(CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C

Aglycone:

CC1=CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C.O=S(=O)(O)O

Sugarmoiety:

CC1OC(OC2C(OC3C(O)OC(CO)C(O)C3O)OCC(O)C2O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0194030

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

AD51378

Formula: C30H48O3

Smiles:

CC1=CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C

HBA:	3	RingCount:	5
HBD:	2	FractionCSP3:	0.9
AlogP:	7.09	Num_rotatable_bonds:	1
MolWt:	456.71	Num_heavy_atoms:	33
TPSA:	57.53	NumAromaticRings:	0