GD116377

Name:

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

Formula:

C74H118O36

Smiles:

CC(O)C(C)C(=O)OC(C)C(C)C(=O)OC1C(C)OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C(=O)O)C5CCC4(C)C2(C)CC3)C(OC2OC(C)C(OC3OCC(O)C(O)C3O)C(O)C2OC2OCC(O)C(O)C2O)C1O

Aglycone:

CC(O)C(C)C(=O)OC(C)C(C)C(=O)O.CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1

Sugarmoiety:

CC1OC(O)C(OC2OC(C)C(OC3OCC(O)C(O)C3O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C1O.OCC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0416571

AD00250

Formula: C30H46O6

Smiles:

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

HBA:	6	RingCount:	5
HBD:	4	FractionCSP3:	0.87
AlogP:	5.27	Num_rotatable_bonds:	2
MolWt:	502.69	Num_heavy_atoms:	36
TPSA:	115.06	NumAromaticRings:	0

AD46201

Formula: C10H18O5

Smiles:

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

HBA:	5	RingCount:	0
HBD:	2	FractionCSP3:	0.8
AlogP:	0.66	Num_rotatable_bonds:	5
MolWt:	218.25	Num_heavy_atoms:	15
TPSA:	83.83	NumAromaticRings:	0