GD137331

Name:

4a-{[(6-{[1-({1,4-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]butan-2-yl}oxy)-2-hydroxyethoxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}-2,6a,6b,9,9,12a-hexamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid

Formula:

C53H86O23

Smiles:

CC1OC(OC(CO)C(CO)OC(CO)OCC2OC(OC(=O)C34CCC(C)(C(=O)O)CC3C3=CCC5C6(C)CCC(OC7OCC(O)C(O)C7O)C(C)(C)C6CCC5(C)C3(C)CC4)C(O)C(O)C2O)C(O)C(O)C1O

Aglycone:

CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1.COCCO

Sugarmoiety:

COC(O)C(O)OOOC(CO)C(CO)OC(CO)OCC1OC(O)C(O)C(O)C1O.OC1COC(O)C(O)C1O

Other Identifiers

• CNP0245069

AD00384

Formula: C3H8O2

Smiles:

COCCO

HBA:	2	RingCount:	0
HBD:	1	FractionCSP3:	1.0
AlogP:	-0.37	Num_rotatable_bonds:	2
MolWt:	76.09	Num_heavy_atoms:	5
TPSA:	29.46	NumAromaticRings:	0

AD14065

Formula: C30H46O5

Smiles:

CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1

HBA:	5	RingCount:	5
HBD:	3	FractionCSP3:	0.87
AlogP:	6.3	Num_rotatable_bonds:	2
MolWt:	486.69	Num_heavy_atoms:	35
TPSA:	94.83	NumAromaticRings:	0