GD137566

Name:

10-({4-[(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,5-dihydroxy-6-{[(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy]methyl}oxan-2-yl}oxy)-3-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Formula:

C70H112O31

Smiles:

C=CC(C)(O)CCC=C(C)C(=O)OCC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)C(O)CC5(C(=O)O)CCC34C)C2(C)C)C(O)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C3O)C2O)C1O

Aglycone:

C=CC(C)(O)CCC=C(C)C(=O)OC.CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O

Sugarmoiety:

OCC1OC(OCC2OC(OC3C(O)C(CO)OC(OC4C(O)C(CO)OC(OC5C(O)C(O)OC(O)C5O)C4O)C3O)C(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0087217

AD16362

Formula: C11H18O3

Smiles:

C=CC(C)(O)CCC=C(C)C(=O)OC

HBA:	3	RingCount:	0
HBD:	1	FractionCSP3:	0.55
AlogP:	1.82	Num_rotatable_bonds:	5
MolWt:	198.26	Num_heavy_atoms:	14
TPSA:	46.53	NumAromaticRings:	0

AD45657

Formula: C30H48O4

Smiles:

CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O

HBA:	4	RingCount:	5
HBD:	3	FractionCSP3:	0.9
AlogP:	6.2	Num_rotatable_bonds:	1
MolWt:	472.71	Num_heavy_atoms:	34
TPSA:	77.76	NumAromaticRings:	0