GD133716

Name:

2,3,4,5-tetrahydroxy-6-({[2,3,4-trihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)oxan-2-yl 2,2,6a,6b,9,9,12a-heptamethyl-10-({6-methyl-[2,2'-bioxane]-3,3',4,4',5,5'-hexyl}oxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4-carboxylate

Formula:

C59H96O27

Smiles:

CC1OC(OC2C(CO)OC(O)(OCC3OC(O)(OC(=O)C4CC(C)(C)CC5C6=CCC7C8(C)CCC(OC9(C%10OCC(O)C(O)C%10O)OC(C)C(O)C(O)C9O)C(C)(C)C8CCC7(C)C6(C)CCC45)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

Aglycone:

CC1(C)CC(C(=O)O)C2CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1

Sugarmoiety:

CC1OC(O)(C2OCC(O)C(O)C2O)C(O)C(O)C1O.CC1OC(OC2C(CO)OC(O)(OCC3OC(O)(O)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0075432

AD44800

Formula: C30H48O3

Smiles:

CC1(C)CC(C(=O)O)C2CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1

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