GD119226

Name:

2-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-methyloxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl 5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-{[3,4,5-trihydroxy-6-({[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy}methyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

Formula:

C64H104O32

Smiles:

CC1OC(OC2(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(COC8CC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C(CO)(CO)C6CCC5(C)C3(C)CC4O)CC(O)C(O)CO2)C(O)C(O)C1OC1OCC(O)C(OC2OCC(O)(CO)C2O)C1O

Aglycone:

CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CC(O)C(O)C(CO)(CO)C5CCC43C)C2C1.COC1CC(CO)C(O)C(O)C1O

Sugarmoiety:

CC1OC(OC2(O)CC(O)C(O)CO2)C(O)C(O)C1OC1OCC(O)C(OC2OCC(O)(CO)C2O)C1O.OC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0100494

AD12196

Formula: C30H48O7

Smiles:

CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CC(O)C(O)C(CO)(CO)C5CCC43C)C2C1

HBA:	7	RingCount:	5
HBD:	6	FractionCSP3:	0.9
AlogP:	3.12	Num_rotatable_bonds:	3
MolWt:	520.71	Num_heavy_atoms:	37
TPSA:	138.45	NumAromaticRings:	0

AD47730

Formula: C8H16O5

Smiles:

COC1CC(CO)C(O)C(O)C1O

HBA:	5	RingCount:	1
HBD:	4	FractionCSP3:	1.0
AlogP:	-1.9	Num_rotatable_bonds:	2
MolWt:	192.21	Num_heavy_atoms:	13
TPSA:	90.15	NumAromaticRings:	0