GD137590

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 9-({6-[(acetyloxy)methyl]-2,3,4,5-tetrahydroxyoxan-2-yl}oxy)-1-(but-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylate

Formula:

C57H92O26

Smiles:

C=C(CC)C1CCC2(C(=O)OC3(O)OC(COC4(O)OC(CO)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(CCC4C5(C)CCC(OC6(O)OC(COC(C)=O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C12

Aglycone:

C=C(CC)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12.COC(C)=O

Sugarmoiety:

CC1OC(OC2C(CO)OC(O)(OCC3OC(O)(O)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O.OC1OC(O)(O)C(O)C(O)C1O

Other Identifiers

• CNP0125941

AD00017

Formula: C3H6O2

Smiles:

COC(C)=O

HBA:	2	RingCount:	0
HBD:	0	FractionCSP3:	0.67
AlogP:	0.18	Num_rotatable_bonds:	0
MolWt:	74.08	Num_heavy_atoms:	5
TPSA:	26.3	NumAromaticRings:	0

AD50018

Formula: C31H50O3

Smiles:

C=C(CC)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12

HBA:	3	RingCount:	5
HBD:	2	FractionCSP3:	0.9
AlogP:	7.48	Num_rotatable_bonds:	3
MolWt:	470.74	Num_heavy_atoms:	34
TPSA:	57.53	NumAromaticRings:	0