GD135582

Name:

6-{[4,4,6a,6b,11,11,14a,14b-octamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid

Formula:

C55H88O23

Smiles:

CC1OC(OC2C(O)C(C(=O)O)OC(OC3CCC4(C)C(CCC5(C)C6(C)CCC7(C(=O)OC8OC(CO)C(O)C(O)C8O)CCC(C)(C)CC7C6=CCC45C)C3(C)C)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

Aglycone:

CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4(C)C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1

Sugarmoiety:

CC1OC(OC2C(O)C(C(=O)O)OC(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0131128

AD54823

Formula: C31H50O3

Smiles:

CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4(C)C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1

HBA:	3	RingCount:	5
HBD:	2	FractionCSP3:	0.9
AlogP:	7.62	Num_rotatable_bonds:	1
MolWt:	470.74	Num_heavy_atoms:	34
TPSA:	57.53	NumAromaticRings:	0